NAV

General Information

Accession Numbers

CSVTable
id,number,record_id,record_type,primary
11205,DB00001,1,Drug,1
4263,BIOD00024,1,Drug,0
1,BTD00024,1,Drug,0
8811,DB00002,2,Drug,1
idnumberrecord_idrecord_typeprimary
11205DB000011Drug1
4263BIOD000241Drug0
1BTD000241Drug0
8811DB000022Drug1

Accession numbers are assigned to drugs, categories, and conditions. They are found in the accession_numbers table.

Relationships

Column Source
record_id depends on record_type
record_type value record_id references table
Category categories
Condition conditions
Drug drugs
Metabolite metabolites
ProductConcept product_concepts
ProductConceptRevocation product_concept_revocations
Salt salts
SnpAction snp_actions

Columns

Column Type Description
id integer
number string Accession number identifying the record
record_id integer
record_type string Either Drug or Salt
primary string Indicates whether this is the primary accession number for the record

Uniis

CSVTable
unii,record_id,record_type
Y43GF64R34,1,Drug
PQX0D8J21J,2,Drug
953A26OA1Y,3,Drug
25E79B5CTM,4,Drug
uniirecord_idrecord_type
Y43GF64R341Drug
PQX0D8J21J2Drug
953A26OA1Y3Drug
25E79B5CTM4Drug

Unique Ingredient Identifier (UNII) of this drug.

Uniis may be assigned to drugs or salts. They are stored in the uniis table.

Relationships

Column Source
record_id drugs or salts, depending on value of record_type column

Columns

Column Type Description
unii string Unique Ingredient Identifier (UNII) of this drug.
record_id integer
record_type string

Sequences

CSVTable
id,header,chain,sequenceable_id,sequenceable_type,type
1900,DB00001 sequence,LVYTDCTESGQNLCLCEGSNVCGQGNKCILGSDGEKNQCVTGEGTPKPQSHNDGDFEEIPEEYLQ,1,Drug,PolypeptideSequence
13359,Cetuximab heavy chain,QVQLKQSGPGLVQPSQSLSITCTVSGFSLTNYGVHWVRQSPGKGLEWLGVIWSGGNTDYNTPFTSRLSINKDNSKSQVFFKMNSLQSNDTAIYYCARALTYYDYEFAYWGQGTLVTVSAASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK,2,Drug,PolypeptideSequence
13360,Cetuximab light chain,DILLTQSPVILSVSPGERVSFSCRASQSIGTNIHWYQQRTNGSPRLLIKYASESISGIPSRFSGSGSGTDFTLSINSVESEDIADYYCQQNNNWPTTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC,2,Drug,PolypeptideSequence
idheaderchainsequenceable_idsequenceable_typetype
1900DB00001 sequenceLVYTDCTESGQNLCLCEGSNVCGQGNKCILGSDGEKNQCVTGEGTPKPQSHNDGDFEEIPEEYLQ1DrugPolypeptideSequence
13359Cetuximab heavy chainQVQLKQSGPGLVQPSQSLSITCTVSGFSLTNYGVHWVRQSPGKGLEWLGVIWSGGNTDYNTPFTSRLSINKDNSKSQVFFKMNSLQSNDTAIYYCARALTYYDYEFAYWGQGTLVTVSAASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK2DrugPolypeptideSequence
13360Cetuximab light chainDILLTQSPVILSVSPGERVSFSCRASQSIGTNIHWYQQRTNGSPRLLIKYASESISGIPSRFSGSGSGTDFTLSINSVESEDIADYYCQQNNNWPTTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC2DrugPolypeptideSequence

Drug and salt sequences are stored in the sequences table.

Relationships

Column Source
sequenceable_id drugs or salts, depending on value of sequenceable_type column

Columns

Column Type Description
id integer
header string
chain string
sequenceable_id integer
sequenceable_type string
type string

Drugs

Substance other than water and food that when administered by any route can cause a physiological or biological change in the body.

Drugs

CSVTable
id,type,drugbank_id,name,state,description,cas_number,protein_formula,protein_weight,investigational,approved,vet_approved,experimental,nutraceutical,illicit,withdrawn,moldb_mono_mass,moldb_inchi,moldb_inchikey,moldb_smiles,moldb_average_mass,moldb_formula,synthesis_patent_id,protein_weight_details,biotech_kind
1,BiotechDrug,DB00001,Lepirudin,liquid,"Lepirudin is identical to natural hirudin except for substitution of leucine for isoleucine at the N-terminal end of the molecule and the absence of a sulfate group on the tyrosine at position 63. It is produced via yeast cells. Bayer ceased the production of lepirudin (Refludan) effective May 31, 2012.",138068-37-8,C287H440N80O110S6,6963.425,0,1,0,0,0,0,0,,,,,,,,,recombinant
idtypedrugbank_idnamestatedescriptioncas_numberprotein_formulaprotein_weightinvestigationalapprovedvet_approvedexperimentalnutraceuticalillicitwithdrawnmoldb_mono_massmoldb_inchimoldb_inchikeymoldb_smilesmoldb_average_massmoldb_formulasynthesis_patent_idprotein_weight_detailsbiotech_kind
1BiotechDrugDB00001LepirudinliquidLepirudin is identical to natural hirudin except for substitution of leucine for isoleucine at the N-terminal end of the molecule and the absence of a sulfate group on the tyrosine at position 63. It is produced via yeast cells. Bayer ceased the production of lepirudin (Refludan) effective May 31, 2012.138068-37-8C287H440N80O110S66963.4250100000recombinant

Drugs are stored in the drugs table.

Many tables include a drug_id column. This indicates that the rows of that tables can be related the rows of the drugs table by matching the id and drug_id columns. In SQL, this operation is a JOIN.

Columns

Column Type Description
id integer
type string
drugbank_id string Other identifiers that may be associated with the drug.
name string
state string One of solid, liquid, or gas.
description string Descriptions of drug chemical properties, history and regulatory status.
simple_description string The simple description uses non-technical language and summarizes the most common uses for the drug.
clinical_description string The clinical description includes the key details about indications and mechanism to quickly summarize the drug for a professional user.
cas_number string The Chemical Abstracts Service (CAS) registry number assigned to the drug.
protein_formula string
protein_weight float
investigational integer
approved integer
vet_approved integer
experimental integer
nutraceutical integer
illicit integer
withdrawn integer
moldb_mono_mass float The mass of the most abundant isotope of the drug.
moldb_inchi string A prediction of the IUPAC International Chemical Identifier (InChI); imported by ChemAxon.
moldb_inchikey string The condensed digital representation of the IUPAC International Chemical Identifier (InChI); imported by ChemAxon.
moldb_smiles string The simplified molecular-input line-entry system (SMILES) is a line notation used for describing the structure of chemical species using short ASCII strings; calculated by ChemAxon.
moldb_average_mass float The weighted average of the isotopic masses of the drug.
moldb_formula string Indicates the simple numbers of each type of atom within the molecule; calculated by ChemAxon.
synthesis_patent_id string
protein_weight_details string
biotech_kind string A more precise categorization of biotech drugs. Examples: vaccine, antigen.

The investigational, approved, vet_approved, experimental, nutraceutical, illicit, withdrawn fields all contain a boolean value, encoded as either 0 for false, or 1 for true. This value indicates whether this drug belongs to the specified group.

Relationships

The drugs represented by the drugs table have many relationships throughout the dataset. General scholarly references are provided for drugs via the reference tables.

Drug Synonyms

CSVTable
id,synonym,drug_id,score,language,coder,source
1,Hirudin variant-1,1,good,,,
idsynonymdrug_idscorelanguagecodersource
1Hirudin variant-11good

Other names or identifiers that are associated with this drug.

Drug synonyms are stored in the drug_synonyms table. Each row denotes one synonym.

Relationships

Column Source
drug_id drugs

Columns

Column Type Description
id integer
synonym string
drug_id integer
score string
language string One or more languages for which the synonym represents. This is typically based on INN naming, and synonyms can exist in multiple languages.
coder string Organisation or source providing the synonym. For example, INN indicates the synonym is an International Nonproprietary Name, while IUPAC indicates the synonym is the nomenclature designated by the International Union of Pure and Applied Chemistry.
source string

Brands

CSVTable
id,drug_id,name,company,score,source
26107,3,Viscozyme,Roche (Chile),good,
26304,5,Enbrel Sureclick,"",unknown,
25711,6,Angiox,"",unknown,
iddrug_idnamecompanyscoresource
261073ViscozymeRoche (Chile)good
263045Enbrel Sureclickunknown
257116Angioxunknown

The proprietary names used by the manufacturers for commercially available forms of the drug, focusing on brand names for products that are available in countries other than Canada and the Unites States.

Brands are stored in the brands table.

Relationships

Column Source
drug_id drugs

Columns

Column Type Description
id integer
drug_id integer
name string The proprietary, well-known name for given to this drug by a manufacturer.
company string The company or manufacturer that uses this name.
score string
source string

Drug Availabilities

CSVTable
drug_id,region,max_phase,marketed_prescription,marketed_prescription_started_on,marketed_prescription_ended_on,generic_available,generic_available_on,mixture_available,mixture_available_on,marketed_otc,marketed_otc_started_on,marketed_otc_ended_on,marketed_unapproved,marketed_unapproved_started_on,marketed_unapproved_ended_on,pre_market_cancelled,pre_market_cancelled_on,post_market_cancelled,post_market_cancelled_on

2,ca,4,1,28-Oct-2008,,0,,0,,0,,,0,,,0,,0,
2,eu,4,1,29-Jun-2004,,0,,0,,0,,,0,,,0,,0,
2,us,4,1,12-Feb-2004,,0,,0,,0,,,0,,,0,,0,
drug_idregionmax_phasemarketed_prescriptionmarketed_prescription_started_onmarketed_prescription_ended_ongeneric_availablegeneric_available_onmixture_availablemixture_available_onmarketed_otcmarketed_otc_started_onmarketed_otc_ended_onmarketed_unapprovedmarketed_unapproved_started_onmarketed_unapproved_ended_onpre_market_cancelledpre_market_cancelled_onpost_market_cancelledpost_market_cancelled_on
2ca4128-Oct-2008000000
2eu4129-Jun-2004000000
2us4112-Feb-2004000000

Drug availability information is stored in the drug_availabilities table. Each row denotes the availability of a drug in a region.

Relationships

Column Source
drug_id drugs

Columns

Column Type Description
drug_id int
region string A country or other jurisdiction.
max_phase int Maximum phase achieved during development.
marketed_prescription boolean Whether the drug has been marketed for prescription use.
marketed_prescription_started_on date
marketed_prescription_ended_on date
generic_available boolean Whether the drug has been available as a generic
generic_available_on date
mixture_available boolean
mixture_available_on date
marketed_otc boolean
marketed_otc_started_on date
marketed_otc_ended_on date
marketed_unapproved boolean
marketed_unapproved_started_on date
marketed_unapproved_ended_on date
pre_market_cancelled boolean Whether the drug was cancelled before market-availability.
pre_market_cancelled_on date
post_market_cancelled boolean Whether the drug was cancelled after market-availability.
post_market_cancelled_on date

External Identifiers

CSVTable
id,drug_id,identifier
1562,2,BMS 564717
7577,5,CHS-0214
2470,268,SK&F 101468
3521,503,A-84538
3656,675,ICI-47699
2217,1048,1592U89
337,6430,SB-223412
iddrug_ididentifier
15622BMS 564717
75775CHS-0214
2470268SK&F 101468
3521503A-84538
3656675ICI-47699
221710481592U89
3376430SB-223412

Any other identifiers that might be linked to the drug. This often includes numerical codes used during research and development of the drug.

Drug external identifiers are stored in the external_identifiers table.

Relationships

Column Source
drug_id drugs

Columns

Column Type Description
id integer Unique integer id assigned to this drug/identifier pair.
drug_id integer
identifier string The identifier referring to this drug

External Resource Identifiers

CSVTable
record_type,record_id,source,identifier

Drug,2,Drugs Product Database (DPD),13175
Drug,2,PubChem Substance,46507042
Drug,2,GenBank,J00228
record_typerecord_idsourceidentifier
Drug2Drugs Product Database (DPD)13175
Drug2PubChem Substance46507042
Drug2GenBankJ00228

Identifiers used in other websites or databases providing information about this drug.

Drug external resource identifiers are stored in the external_resource_identifiers table.

This table stores IDs used in other databases to identify drugs, salts and metabolites. Each row represents a DrugBank record, a source (external database) and an identifer.

External resource identifiers may be provided for the following resources:

Columns

Column Type Description
record_type string The type of record being identified
record_id int The id of the record being identified (useful for joining to other tables).
source string Name of the external resource using this identifier.
identifier string Identifier for this drug in the given resource.

Drug Calculated Properties

CSVTable
drug_id,iupac_name,iupac_traditional_name,smiles,logp,average_mass,mono_mass,formula,inchi,inchikey,polar_surface_area,refractivity,polarizability,rotatable_bond_count,acceptor_count,donor_count,pka_strongest_acidic,pka_strongest_basic,physiological_charge,number_of_rings,bioavailability,rule_of_five,ghose_filter,veber_rule,mddr_like_rule,alogps_logp,alogps_logs,alogps_solubility

268,"4-[2-(dipropylamino)ethyl]-2,3-dihydro-1H-indol-2-one",ropinirole,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,3.06,260.3746,260.1888634,C16H24N2O,"InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)",UHSKFQJFRQCDBE-UHFFFAOYSA-N,32.34,81.43,31.19,7,2,1,13.24,10.17,1,2,1,1,1,1,0,3.16,-2.87,3.53e-01 g/l
503,"1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamate",ritonavir,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,5.22,720.944,720.312760056,C37H48N6O5S2,"InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1",NCDNCNXCDXHOMX-XGKFQTDJSA-N,145.78,194.59,77.4,18,6,4,13.68,2.84,0,4,0,0,0,0,1,4.24,-5.76,1.26e-03 g/l
675,"(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine",tamoxifen,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,6.35,371.5146,371.224914555,C26H29NO,"InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-",NKANXQFJJICGDU-QPLCGJKRSA-N,12.47,128.43,44.19,8,2,0,,8.76,1,3,1,0,0,1,1,5.93,-5.56,1.02e-03 g/l
drug_idiupac_nameiupac_traditional_namesmileslogpaverage_massmono_massformulainchiinchikeypolar_surface_arearefractivitypolarizabilityrotatable_bond_countacceptor_countdonor_countpka_strongest_acidicpka_strongest_basicphysiological_chargenumber_of_ringsbioavailabilityrule_of_fiveghose_filterveber_rulemddr_like_rulealogps_logpalogps_logsalogps_solubility
2684-[2-(dipropylamino)ethyl]-2,3-dihydro-1H-indol-2-oneropiniroleCCCN(CCC)CCC1=C2CC(=O)NC2=CC=C13.06260.3746260.1888634C16H24N2OInChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)UHSKFQJFRQCDBE-UHFFFAOYSA-N32.3481.4331.1972113.2410.1712111103.16-2.873.53e-01 g/l
5031,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamateritonavirCC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C15.22720.944720.312760056C37H48N6O5S2InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1NCDNCNXCDXHOMX-XGKFQTDJSA-N145.78194.5977.4186413.682.8404000014.24-5.761.26e-03 g/l
675(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylaminetamoxifenCC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C16.35371.5146371.224914555C26H29NOInChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-NKANXQFJJICGDU-QPLCGJKRSA-N12.47128.4344.198208.7613100115.93-5.561.02e-03 g/l

Drug properties that have been predicted by ChemAxon or ALOGPS based on the inputed chemical structure. Associated links below will redirect to descriptions of the specific term.

Calculated drug properties are stored in the drug_calculated_properties table.

Relationships

Column Source
drug_id drugs

Columns

Column Type Description
drug_id int
iupac_name string The predicted International Union of Pure and Applied Chemistry (IUPAC) nomenclature for the structure; predicted by ChemAxon.
iupac_traditional_name string The non-systematic (or common) name for the molecule, which is not recognized by any formal nomenclature system; imported from ChemAxon.
smiles string The simplified molecular-input line-entry system (SMILES) is a line notation used for describing the structure of chemical species using short ASCII strings; calculated by ChemAxon.
logp string The predicted partition coefficient (LogP) based on the ratio of solubility of the molecule in 1-octanol compared to water; predicted by ALOGPS.
average_mass string The predicted ratio of the average mass of one molecule of an element or compound to one twelfth of the mass of an atom of carbon-12; calculated by ChemAxon.
mono_mass string The predicted mass of the most abundant isotope of the drug; calculated by ChemAxon.
formula string Indicates the simple numbers of each type of atom within the molecule; calculated by ChemAxon.
inchi string A prediction of the IUPAC International Chemical Identifier (InChI); imported by ChemAxon.
inchikey string The condensed digital representation of the IUPAC International Chemical Identifier (InChI); imported by ChemAxon.
polar_surface_area string A descriptor, based on the polarized atoms of the molecule, that allows estimation of transport properties and of the passive molecular transport through membranes of the drug; predicted by ChemAxon.
refractivity string The predicted molar refractivity of the molecule, which is strongly related to the volume of the molecules and to London dispersive forces that play crucial part in drug-receptor interactions; predicted by ChemAxon.
polarizability string The predicted relative tendency of the electron cloud (charge distribution) of the molecule to be distorted by an external electric field; polarizability values predicted by ChemAxon.
rotatable_bond_count string The predicted number of rotatable bonds in the molecule; predicted by ChemAxon. Unsaturated bonds, and single bonds connected to hydrogens or terminal atoms, single bonds of amides, sulphonamides and those connecting two hindered aromatic rings (having at least three ortho substituents) are considered non-rotatable.
acceptor_count string A calculation of the sum of the hydrogen bond acceptor atoms. An acceptor atom always has a lone electron pair/lone electron pairs that is capable of establishing a H bond. Predicted by ChemAxon.
donor_count string A calculation of the sum of the atoms in the molecule which have hydrogen bond donor property. Predicted by ChemAxon.
pka_strongest_acidic string The strongest acidic pka value of the molecule; predicted by ChemAxon.
pka_strongest_basic string The strongest basic pka value of the molecule; predicted by ChemAxon.
physiological_charge string Charge of the molecule at physiological pH; predicted by ChemAxon.
number_of_rings string A calculation of the number of rings in the molecule; predicted by ChemAxon.
bioavailability string Fraction of administered dose that is predicted to reach the systemic circulation; predicted by ChemAxon.
rule_of_five string A reflection of the absorption or permeation of a molecule; considered “yes” when the molecular weight is under 500 g/mol, the value of logP is lower than 5, and the molecule has utmost 5 H-donor and 10 H-acceptor atoms; predicted by ChemAxon.
ghose_filter string A filter that defines drug-likeness constraints as follows: calculated log P is between -0.4 and 5.6, molecular weight is between 160 and 480, molar refractivity is between 40 and 130, and the total number of atoms is between 20 and 70. Imported from ChemAxon.
veber_rule string Indicates compliance of drug-like characteristics and its bioavailability based mainly on number of rotatable bonds and polar surface; calculated by ChemAxon.
mddr_like_rule string Indicates compliance of drug-like characteristics based on number of rings, rigid bonds and rotatable bonds; calculated by ChemAxon.
alogps_logp string The predicted partition coefficient (LogP) based on the ratio of solubility of the molecule in 1-octanol compared to water; predicted by ALOGPS.
alogps_logs string The predicted solubility (LogS) of the molecule; predicted by ALOGPS.
alogps_solubility string The predicted aqueous solubility of the molecule, provided in mg/mL; predicted by ALOGPS.

Drug Predicted ADMET Properties

CSVTable
drug_id,caco2,caco2_probability,bbb,bbb_probability,hia,hia_probability,p_glycoprotein_substrate,p_glycoprotein_substrate_probability,p_glycoprotein_inhibitor_1,p_glycoprotein_inhibitor_1_probability,p_glycoprotein_inhibitor_2,p_glycoprotein_inhibitor_2_probability,renal_organic_cation_transporter,renal_organic_cation_transporter_probability,cyp450_2c9_substrate,cyp450_2c9_substrate_probability,cyp450_2d6_substrate,cyp450_2d6_substrate_probability,cyp450_3a4_substrate,cyp450_3a4_substrate_probability,cyp450_1a2_substrate,cyp450_1a2_substrate_probability,cyp450_2c9_inhibitor,cyp450_2c9_inhibitor_probability,cyp450_2d6_inhibitor,cyp450_2d6_inhibitor_probability,cyp450_2c19_inhibitor,cyp450_2c19_inhibitor_probability,cyp450_3a4_inhibitor,cyp450_3a4_inhibitor_probability,cyp_inhibitory_promiscuity,cyp_inhibitory_promiscuity_probability,herg_inhibitor_1,herg_inhibitor_1_probability,herg_inhibitor_2,herg_inhibitor_2_probability,ames_toxicity,ames_toxicity_probability,carcinogenicity,carcinogenicity_probability,biodegradation,biodegradation_probability,rat_acute_toxicity
162,1,0.7272,1,0.9665,1,0.9938,Non-substrate,0.5939,Non-inhibitor,0.8205,Non-inhibitor,0.5631,Non-inhibitor,0.7646,Non-substrate,0.8193,Non-substrate,0.8324,Substrate,0.5522,Non-inhibitor,0.9045,Non-inhibitor,0.907,Non-inhibitor,0.923,Non-inhibitor,0.9026,Non-inhibitor,0.842,Low CYP Inhibitory Promiscuity,0.7388,Weak inhibitor,0.8563,Non-inhibitor,0.8853,AMES toxic,0.6952,Non-carcinogens,0.7004,Ready biodegradable,0.5504,2.1249
268,1,0.6087,1,0.9971,1,1.0,Substrate,0.7604,Inhibitor,0.5458,Non-inhibitor,0.8641,Non-inhibitor,0.602,Non-substrate,0.8593,Non-substrate,0.9116,Substrate,0.6903,Non-inhibitor,0.9045,Non-inhibitor,0.9071,Inhibitor,0.8932,Non-inhibitor,0.9025,Non-inhibitor,0.8309,Low CYP Inhibitory Promiscuity,0.6959,Weak inhibitor,0.8959,Non-inhibitor,0.7066,Non AMES toxic,0.7302,Non-carcinogens,0.905,Not ready biodegradable,0.9966,2.6400
drug_idcaco2caco2_probabilitybbbbbb_probabilityhiahia_probabilityp_glycoprotein_substratep_glycoprotein_substrate_probabilityp_glycoprotein_inhibitor_1p_glycoprotein_inhibitor_1_probabilityp_glycoprotein_inhibitor_2p_glycoprotein_inhibitor_2_probabilityrenal_organic_cation_transporterrenal_organic_cation_transporter_probabilitycyp450_2c9_substratecyp450_2c9_substrate_probabilitycyp450_2d6_substratecyp450_2d6_substrate_probabilitycyp450_3a4_substratecyp450_3a4_substrate_probabilitycyp450_1a2_substratecyp450_1a2_substrate_probabilitycyp450_2c9_inhibitorcyp450_2c9_inhibitor_probabilitycyp450_2d6_inhibitorcyp450_2d6_inhibitor_probabilitycyp450_2c19_inhibitorcyp450_2c19_inhibitor_probabilitycyp450_3a4_inhibitorcyp450_3a4_inhibitor_probabilitycyp_inhibitory_promiscuitycyp_inhibitory_promiscuity_probabilityherg_inhibitor_1herg_inhibitor_1_probabilityherg_inhibitor_2herg_inhibitor_2_probabilityames_toxicityames_toxicity_probabilitycarcinogenicitycarcinogenicity_probabilitybiodegradationbiodegradation_probabilityrat_acute_toxicity
16210.727210.966510.9938Non-substrate0.5939Non-inhibitor0.8205Non-inhibitor0.5631Non-inhibitor0.7646Non-substrate0.8193Non-substrate0.8324Substrate0.5522Non-inhibitor0.9045Non-inhibitor0.907Non-inhibitor0.923Non-inhibitor0.9026Non-inhibitor0.842Low CYP Inhibitory Promiscuity0.7388Weak inhibitor0.8563Non-inhibitor0.8853AMES toxic0.6952Non-carcinogens0.7004Ready biodegradable0.55042.1249
26810.608710.997111.0Substrate0.7604Inhibitor0.5458Non-inhibitor0.8641Non-inhibitor0.602Non-substrate0.8593Non-substrate0.9116Substrate0.6903Non-inhibitor0.9045Non-inhibitor0.9071Inhibitor0.8932Non-inhibitor0.9025Non-inhibitor0.8309Low CYP Inhibitory Promiscuity0.6959Weak inhibitor0.8959Non-inhibitor0.7066Non AMES toxic0.7302Non-carcinogens0.905Not ready biodegradable0.99662.6400

Predicted ADMET drug properties are stored in the drug_predicted_admet_properties table. Each row represents the properties for a single drug.

Relationships

Column Source
drug_id drugs

Columns

Column Type Description
drug_id integer
caco2 boolean Caco-2 permeable
caco2_probability decimal Caco2 probability
bbb boolean Blood Brain Barrier
bbb_probability decimal Bbb probability
hia boolean Human Intestinal Absorption
hia_probability decimal Hia probability
p_glycoprotein_substrate string P-glycoprotein substrate
p_glycoprotein_substrate_probability decimal P glycoprotein substrate probability
p_glycoprotein_inhibitor_1 string P-glycoprotein inhibitor I
p_glycoprotein_inhibitor_1_probability decimal P glycoprotein inhibitor 1 probability
p_glycoprotein_inhibitor_2 string P-glycoprotein inhibitor II
p_glycoprotein_inhibitor_2_probability decimal P glycoprotein inhibitor 2 probability
renal_organic_cation_transporter string Renal organic cation transporter
renal_organic_cation_transporter_probability decimal Renal organic cation transporter probability
cyp450_2c9_substrate string CYP450 2C9 substrate
cyp450_2c9_substrate_probability decimal Cyp450 2c9 substrate probability
cyp450_2d6_substrate string CYP450 2D6 substrate
cyp450_2d6_substrate_probability decimal Cyp450 2d6 substrate probability
cyp450_3a4_substrate string CYP450 3A4 substrate
cyp450_3a4_substrate_probability decimal Cyp450 3a4 substrate probability
cyp450_1a2_substrate string CYP450 1A2 substrate
cyp450_1a2_substrate_probability decimal Cyp450 1a2 substrate probability
cyp450_2c9_inhibitor string CYP450 2C9 inhibitor
cyp450_2c9_inhibitor_probability decimal Cyp450 2c9 inhibitor probability
cyp450_2d6_inhibitor string CYP450 2D6 inhibitor
cyp450_2d6_inhibitor_probability decimal Cyp450 2d6 inhibitor probability
cyp450_2c19_inhibitor string CYP450 2C19 inhibitor
cyp450_2c19_inhibitor_probability decimal Cyp450 2c19 inhibitor probability
cyp450_3a4_inhibitor string CYP450 3A4 inhibitor
cyp450_3a4_inhibitor_probability decimal Cyp450 3a4 inhibitor probability
cyp_inhibitory_promiscuity string CYP450 inhibitory promiscuity
cyp_inhibitory_promiscuity_probability decimal Cyp inhibitory promiscuity probability
herg_inhibitor_1 string hERG inhibition (predictor I)
herg_inhibitor_1_probability decimal Herg inhibitor 1 probability
herg_inhibitor_2 string hERG inhibition (predictor II)
herg_inhibitor_2_probability decimal Herg inhibitor 2 probability
ames_toxicity string Ames test
ames_toxicity_probability decimal Ames toxicity probability
carcinogenicity string Carcinogenicity
carcinogenicity_probability decimal Carcinogenicity probability
biodegradation string Biodegradation
biodegradation_probability decimal Biodegradation probability
rat_acute_toxicity string Rat acute toxicity

Drug Experimental Properties

CSVTable
drug_id,melting_point,boiling_point,water_solubility,radioactivity,hydrophobicity,isoelectric_point,logp,logs,caco2_permeability,pka

2,"61 °C (FAB fragment), 71 °C (whole mAb)","","",,-0.413,8.48,,,,
5,71 °C (whole mAb),"","",,-0.529,7.89,,,,
7,"","","",,0.1,"",,,,
drug_idmelting_pointboiling_pointwater_solubilityradioactivityhydrophobicityisoelectric_pointlogplogscaco2_permeabilitypka
261 °C (FAB fragment), 71 °C (whole mAb)-0.4138.48
571 °C (whole mAb)-0.5297.89
70.1

Drug properties that have been experimentally proven.

Experimental drug properties are stored in the drug_experimental_properties table.

Relationships

Column Source
drug_id drugs

Columns

Column Type Description
drug_id int
melting_point string The experimentally determined temperature at which the drug molecule changes from solid to liquid at atmospheric temperature.
boiling_point string The experimentally determined temperature at which the drug molecule changes from liquid to gas at atmospheric temperature.
water_solubility string The experimentally determined aqueous solubility of the molecule.
radioactivity string The property to spontaneously emit particles (alpha, beta, neutron) or radiation (gamma, K capture), or both at the same time, from the decay of certain nuclides.
hydrophobicity string The ability of a molecule to repel water rather than absorb or dissolve water.
isoelectric_point string The pH value at which the net electric charge of a molecule is zero.
logp string The experimentally determined partition coefficient (LogP) based on the ratio of solubility of the molecule in 1-octanol compared to water.
logs string The intrinsic solubility of a given compound is the concentration in equilibrium with its solid phase that dissolves into solution, given as the natural logarithm (LogS) of the concentration.
caco2_permeability string A continuous line of heterogenous human epithelial colorectal adenocarcinoma cells, CAC02 cells are employed as a model of human intestinal absorption of various drugs and compounds. CAC02 cell permeability is ultimately an assay to measure drug absorption.
pka The experimentally determined pka value of the molecule.

Drug Mappings

CSVTable
drug_id,code,vocabulary,vocabulary_level,direct,title
2,D000068818,MeSH,,1,Cetuximab
2,QL01XC06,ATCvet,5,1,cetuximab
2,QL01XC,ATCvet,4,0,Monoclonal antibodies
2,QL01X,ATCvet,3,0,OTHER ANTINEOPLASTIC AGENTS
2,QL01,ATCvet,2,0,ANTINEOPLASTIC AGENTS
drug_idcodevocabularyvocabulary_leveldirecttitle
2D000068818MeSH1Cetuximab
2QL01XC06ATCvet51cetuximab
2QL01XCATCvet40Monoclonal antibodies
2QL01XATCvet30OTHER ANTINEOPLASTIC AGENTS
2QL01ATCvet20ANTINEOPLASTIC AGENTS

Drug mappings provide codes and identifiers from ATC, ATCVet and MeSH vocabularies that match a drug in DrugBank.

Drug mappings are stored in the drug_mappings table.

Relationships

Column Source
drug_id drugs

Columns

Column Type Description
drug_id integer
code string Identifier in the vocabulary.
vocabulary string
vocabulary_level integer The level of the mapped concept in ATC
title string Title of the drug in the given vocabulary
direct boolean 1 if the concept is directly mapped to this drug, 0 if it is a parent of the mapped concept

Drug mappings provide codes & identifiers from ATC, ATCVet and MeSH vocabularies that match a drug in DrugBank. For ATC and ATCVet, parent concepts are included with the value 0 in the direct column.

AHFS Codes

CSVTable
drug_id,code
199,08:12.12.04
199,34:00.00
199,52:04.04
502,28:16.08.08
drug_idcode
19908:12.12.04
19934:00.00
19952:04.04
50228:16.08.08

The American Hospital Formulary Service (AHFS) identifier for this drug.

AHFS codes are stored in the ahfs_codes table.

Relationships

Column Source
drug_id drugs

Columns

Column Type Description
drug_id integer
code string AHFS code for the drug

Pharmacologies

CSVTable
id,drug_id,indication,pharmacodynamics,mechanism_of_action,absorption,toxicity,protein_binding,metabolism,half_life,route_of_elimination,volume_of_distribution,clearance
2,2,"Cetuximab, used in combination with irinotecan, is indicated ...","Used in the treatment of colorectal cancer, ...","Cetuximab binds to the epidermal growth factor receptor ...","","Pulmonary Toxicity Interstitial lung disease (ILD) was reported in 3 of 633 (<0.5%) ...","","","The mean half-life for Cetuximab is 114 hours (range 75-188 hours).","","Appeared to be independent of dose and approximated the vascular space of 2-3 L/m2.","Female patients had 25% lower intrinsic clearance than male patients."
iddrug_idindicationpharmacodynamicsmechanism_of_actionabsorptiontoxicityprotein_bindingmetabolismhalf_liferoute_of_eliminationvolume_of_distributionclearance
22Cetuximab, used in combination with irinotecan, is indicated ...Used in the treatment of colorectal cancer, ...Cetuximab binds to the epidermal growth factor receptor ...Pulmonary Toxicity Interstitial lung disease (ILD) was reported in 3 of 633 (<0.5%) ...The mean half-life for Cetuximab is 114 hours (range 75-188 hours).Appeared to be independent of dose and approximated the vascular space of 2-3 L/m2.Female patients had 25% lower intrinsic clearance than male patients.

Describes the use, mechanism of action, pharmacokinetics, pharmacodynamics, and physiological or biochemical effects in the body.

Pharmacologies are stored in the pharmacologies table.

Relationships

Column Source
drug_id drugs

Columns

Column Type Description
id integer
drug_id integer
indication string The approved conditions, diseases, or states for which a drug can safely and effectively be used. An indication is considered to be FDA-approved when it has any of the following designations: NDA, ANDA, BLA, or OTC. May also include indications in other countries, such as Canada (through Health Canada) or in Europe (through the European Medicines Agency).
pharmacodynamics string A description of how the drug modifies or affects the organism it is being used in. May include effects in the body that are desired (enzyme or protein targets for example) and undesired (also known as “side effects”). This is in contrast to pharmacokinetics, which describes how the body modifies the drug being used.
mechanism_of_action string A component of pharmacodynamics that describes the biochemical interaction through which a drug produces its intended effect. May include the exact molecular protein or enzyme targets and/or a description of the physiological effects produced.
absorption string A description of the movement of the drug from the site of administration into the bloodstream or target tissue. Common pharmacokinetic metrics used to evaluate absorption include Area Under the Curve (AUC), bioavailability (F), maximum concentration (Cmax), and time to maximum concentration (Tmax).
toxicity string Any adverse reaction, or side effect, that may or may not occur with use of the drug. May be attributed to a number of effects including: an enhanced therapeutic effect, rare anaphylactic reactions, interactions with other medications, or unanticipated binding of the molecule at different sites within the body.
protein_binding string A description of the drug’s affinity for plama proteins and the proportion of the drug that is bound to them when in circulation within the body.
metabolism string A description of the chemical degradation of the drug molecule within the body; most commonly by enzymes from the Cytochrome P450 (CYP) system in the liver.
half_life string The period of time it takes for the amount of drug in the body to be reduced by one half. Provides a description of how quickly the drug is being eliminated and how much is available in the bloodstream.
route_of_elimination string A description of the pathway that is used to excrete the drug from the body. Common pharmacokinetic parameters used to evaluate excretion include elemination half life, renal clearance, and tracking of radiolabelled compounds through the renal and GI system.
volume_of_distribution string The Vd of a drug represents the degree to which it is distributed into body tissue compared to the plasma.
clearance string A pharmacokinetic measurement of the rate of removal of the drug from plasma, expressed as mL/min; reflects the rate of elimination of the drug.

Taxonomy

CSVTable
drug_id,kingdom,superklass,klass,subklass,direct_parent,alternative_parents,substituents,description
1,Organic Compounds,Organic Acids,Carboxylic Acids and Derivatives,"Amino Acids, Peptides, and Analogues",Peptides,"","",
drug_idkingdomsuperklassklasssubklassdirect_parentalternative_parentssubstituentsdescription
1Organic CompoundsOrganic AcidsCarboxylic Acids and DerivativesAmino Acids, Peptides, and AnaloguesPeptides

A description of the hierarchical chemical classification of the drug; imported from ClassyFire.

The drug taxonomy is stored in the taxonomy table.

Relationships

Column Source
drug_id drugs

Columns

Column Type Description
drug_id integer

kingdom | string |
superklass | string | Superclass name. klass | string | Class name. subklass | string | Subclass name. direct_parent | string |
alternative_parents | string |
substituents | string |
description | string |

Patents

CSVTable
id,drug_id,country,number,approved_on,expires_on,ped_extension
2,5,Canada,2123593,14-Mar-2000,14-Sep-2013,0
3,5,United States,7276477,02-Oct-2007,29-Jul-2024,0
iddrug_idcountrynumberapproved_onexpires_onped_extension
25Canada212359314-Mar-200014-Sep-20130
35United States727647702-Oct-200729-Jul-20240

A property right issued by the United States Patent and Trademark Office (USPTO) to an inventor for a limited time, in exchange for public disclosure of the invention when the patent is granted. Drugs may be issued multiple patents.

Drug patents are stored in the patents table.

Relationships

Column Source
drug_id drugs

Columns

Column Type Description
id integer
drug_id integer
country string The country that issued the patent rights.
number string The patent number(s) associated with the drug.
approved_on date The date that the patent request was filed.
expires_on date The date that the patent rights expire.
ped_extension string Indicates whether or not a pediatric extension has been approved for the patent. Granted pediatric extensions provide an additional 6 months of market protection.

SNP Actions

CSVTable
id,drug_id,drug_accession,kind,uniprot_id,protein_name,gene_name,rs_id,allele_name,defining_change,description
159,2,DB00002,1,P12318,Low affinity immunoglobulin gamma Fc region receptor II-a,FCGR2A,rs1801274,"",H allelle,Increased progression free survival
167,2,DB00002,1,P08637,Low affinity immunoglobulin gamma Fc region receptor III-A,FCGR3A,rs396991,"",A > C,Better response to drug therapy (longer progression free survival) with the F allele
139,54,DB00054,0,P05106,Integrin beta-3,ITGB3,"",GPIIIa PlA2,A2 Allele,Associated with greater restenosis and risk for subacute coronary thrombosis in patients administered antiplatelet therapy.
iddrug_iddrug_accessionkinduniprot_idprotein_namegene_namers_idallele_namedefining_changedescription
1592DB000021P12318Low affinity immunoglobulin gamma Fc region receptor II-aFCGR2Ars1801274H allelleIncreased progression free survival
1672DB000021P08637Low affinity immunoglobulin gamma Fc region receptor III-AFCGR3Ars396991A > CBetter response to drug therapy (longer progression free survival) with the F allele
13954DB000540P05106Integrin beta-3ITGB3GPIIIa PlA2A2 AlleleAssociated with greater restenosis and risk for subacute coronary thrombosis in patients administered antiplatelet therapy.

A list of single nucleotide polymorphisms (SNPs) relevent to drug activity or metabolism, and the effects these may have on pharmacological activity. SNP effects in the patient may require close monitoring, an increase or decrease in dose, or a change in therapy.

SNP actions are stored in the snp_actions table.

The kind column indicates whether this record represents an adverse reaction (0) or more general effect (1).

  • 0 = adverse reaction
  • 1 = general effect

Relationships

Column Source
drug_id drugs
uniprot_id polypeptides

Scholarly references are provided for the SNP actions represented by the snp_actions table via the reference tables.

Columns

Column Type Description
id integer
drug_id integer
drug_accession string
kind integer
uniprot_id string Universal Protein Resource (UniProt) identifiers for proteins involved in this pathway.
protein_name string Proteins involved in this SNP.
gene_name string Genes involved in this SNP.
rs_id string The SNP Database identifier for this single nucleotide polymorphism.
allele_name string The alleles associated with the identified SNP.
defining_change string
description string A written description of the SNP effects.

Affected Organisms

CSVTable
organism_id,drug_id
1,1
1,2
1,3
organism_iddrug_id
11
12
13

Organisms in which the drug may display activity; activity may depend on local susceptibility patterns and resistance.

Affected organisms are stored in the affected_organisms table.

Relationships

Column Source
drug_id drugs

Columns

Column Type Description
organism_id integer
drug_id integer

Organisms

CSVTable
id,name
1,Humans and other mammals
2,Enteric bacteria and other eubacteria
3,Human Immunodeficiency Virus
idname
1Humans and other mammals
2Enteric bacteria and other eubacteria
3Human Immunodeficiency Virus

Organisms are stored in the organisms table.

Columns

Column Type Description
id integer
name string

Categories

General categorizations of the drug.

Categories

CSVTable
id,drugbank_id,title,description,slug
1,DBCAT000001,Serine Proteinase Inhibitors,Exogenous or endogenous compounds which inhibit SERINE ENDOPEPTIDASES.,serine-proteinase-inhibitors
2,DBCAT000002,Protease Inhibitors,Compounds which inhibit or antagonize biosynthesis or actions of proteases (ENDOPEPTIDASES).,protease-inhibitors
3,DBCAT000003,Enzyme Inhibitors,Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.,enzyme-inhibitors
iddrugbank_idtitledescriptionslug
1DBCAT000001Serine Proteinase InhibitorsExogenous or endogenous compounds which inhibit SERINE ENDOPEPTIDASES.serine-proteinase-inhibitors
2DBCAT000002Protease InhibitorsCompounds which inhibit or antagonize biosynthesis or actions of proteases (ENDOPEPTIDASES).protease-inhibitors
3DBCAT000003Enzyme InhibitorsCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.enzyme-inhibitors

Category information is represented in the categories table.

Columns

Column Type Description
id integer
drugbank_id string Primary identifier used for this category in DrugBank.
title string Categories of a drug according to different parameters and characteristics such as metabolic enzymes involved, therapeutic effect, drug class, side effects, main excretion routes, major side effects observed, etc.
description string
slug string

Drug Categorizations

CSVTable
id,drug_id,category_id,kind,level
49895,1,12,1,1
49896,1,13,1,0
5205027,1,2080,0,0
iddrug_idcategory_idkindlevel
4989511211
4989611310
52050271208000

Drug categorizations are found in the drug_categorizations table. Each row represents the membership of a drug (identified by the drug_id column) and a category (identified by the category_id column).

Relationships

Column Source
drug_id drugs
category_id categories

Columns

Column Type Description
id integer
drug_id integer
category_id integer
kind integer See description below.
level integer See description below.

Categorization Kinds

Each drug categorization has a kind column describing the motivation of the categorization.

Kind Value Name Description
0 indexing Categorization is for organizational/search purposes.
1 pharmacological Categorization is based on pharmacological properties such as mechanism of action.
2 therapeutic Categorization is based on therapeutic use of the drug.

Categorization Levels

Each drug categorization has a level column describing the specificity of the relationship between drug and category.

Level Value Name Description
0 ancestor Categorization is due the membership of the drug to a more specific form of this category.
1 root Categorization is due to the drug being directly part of this category.

Category Mappings

CSVTable
category_id,code,vocabulary,vocabulary_level,direct,title
1,D015842,MeSH,,1,Serine Proteinase Inhibitors
2,D011480,MeSH,,1,Protease Inhibitors
2,J05AE,ATC,4,1,Protease inhibitors
2,J05A,ATC,3,0,DIRECT ACTING ANTIVIRALS
2,J05,ATC,2,0,ANTIVIRALS FOR SYSTEMIC USE
category_idcodevocabularyvocabulary_leveldirecttitle
1D015842MeSH1Serine Proteinase Inhibitors
2D011480MeSH1Protease Inhibitors
2J05AEATC41Protease inhibitors
2J05AATC30DIRECT ACTING ANTIVIRALS
2J05ATC20ANTIVIRALS FOR SYSTEMIC USE

Mappings between DrugBank categories and other categorization systems are found in the category_mappings table. Each row represents a mapping of a DrugBank category to a MeSH, ATC, AHFS, or EPC (FDA Established Pharmacologic Class) category. For ATC, categories which are mapped directly to a lower-level ATC category will also be mapped to the parents of that ATC category, with direct set to 0.

Relationships

Column Source
category_id categories

Columns

Column Type Description
category_id integer Category ID
code string The identifier assigned by MeSH or ATC
vocabulary string MeSH or ATC
vocabulary_level integer The level of the mapped concept in ATC
direct boolean 1 if the concept is directly mapped to this category, 0 if it is a parent of the mapped concept
title string Title of the mapped concept in ATC or MeSH

ATC

CSVTable
vocabulary,code,title,level,parent_code
ATC,G03GB03,epimestrol,5,G03GB
ATC,R05FA02,opium derivatives and expectorants,5,R05FA
ATC,D02BB02,afamelanotide,5,D02BB
ATC,G04CA,Alpha-adrenoreceptor antagonists,4,G04C
ATC,S01GA52,"tetryzoline, combinations",5,S01GA
vocabularycodetitlelevelparent_code
ATCG03GB03epimestrol5G03GB
ATCR05FA02opium derivatives and expectorants5R05FA
ATCD02BB02afamelanotide5D02BB
ATCG04CAAlpha-adrenoreceptor antagonists4G04C
ATCS01GA52tetryzoline, combinations5S01GA

Each row in the atc table represents a concept in the ATC or ATCVet tree.

Relationships

Column Source
parent_code atc

Columns

Column Type Description
vocabulary string "ATC" or "ATCVet"
code string The ATC-assigned code for this concept
title string The ATC-assigned title for this concept
level integer The level of this concept in the ATC tree. Root-level concepts have the level 0
parent_code string The code for the parent of this concept

Biotech Categories

CSVTable
id,name,group_name

1,Blood factors,Protein Based Therapies
2,Thrombolytic agents,Protein Based Therapies
3,Haematopoietic growth factors,Protein Based Therapies
idnamegroup_name
1Blood factorsProtein Based Therapies
2Thrombolytic agentsProtein Based Therapies
3Haematopoietic growth factorsProtein Based Therapies

Categorizations of Biotech drug purpose and source. Each category has a name and a group.

Biotech category information is represented in the biotech_categories table.

Columns

Column Type Description
id int
name string Biotech category name.
group_name string A broader grouping of biotech categories.

Drug Biotech Categories

CSVTable
drug_id,biotech_category_id

2,6
5,8
7,9
drug_idbiotech_category_id
26
58
79

Each row in the drug_biotech_categories table marks one drug as belonging to a particular biotech_category.

Relationships

Column Source
drug_id drugs
biotech_category_id biotech_categories

Columns

Column Type Description
drug_id int
biotech_category_id int

Conditions

Conditions

CSVTable
id,drugbank_id,title,meddra_id,icd10_id,snomed_id,preferred_term_id,rare_disease

53043,DBCOND0053043,Coronary Acute Syndrome,pt/10051592,c/I24.9,d/1487441012,32938,0
32938,DBCOND0032938,Acute Coronary Syndrome (ACS),pt/10051592,c/I24.9,d/1487441012,32938,0
121486,DBCOND0121486,Alternating Hemiplegia,,,,121486,1
iddrugbank_idtitlemeddra_idicd10_idsnomed_idpreferred_term_idrare_disease
53043DBCOND0053043Coronary Acute Syndromept/10051592c/I24.9d/1487441012329380
32938DBCOND0032938Acute Coronary Syndrome (ACS)pt/10051592c/I24.9d/1487441012329380
121486DBCOND0121486Alternating Hemiplegia1214861

Conditions referenced in indications, adverse effects, contraindications, clinical trials, and blackbox warnings are found in the conditions table. Every condition has a preferred term. For synonyms, this is another term which is equivalent, but may be of higher quality. Preferred terms are their own preferred term - the value of the preferred_term_id column matches the value of the id column.

All references to conditions (such as those in the indication_conditions table) use preferred terms.

Columns

Column Type Description
id integer
drugbank_id string DrugBank condition identifier.
title string Name/description of the condition.
meddra_id string Medical Dictionary for Regulatory Activities (MedDRA) identifier.
icd10_id string International Statistical Classification of Diseases and Related Health Problems 10th Revision(ICD-10) identifier.
snomed_id string SNOMED CT identifier.
preferred_term_id integer A synonym which is the preferred term for this condition.
rare_disease boolean True when the condition is a rare disease, based on the existence of orphan designations

Relationships

Column Source
preferred_term_id conditions

Condition Synonyms

CSVTable
preferred_term_id,synonym_term_ids
34735,53043
34735,32938
34735,30787
preferred_term_idsynonym_term_ids
3473553043
3473532938
3473530787

Condition synonyms are found in the condition_synonyms table.

Relationships

Column Source
preferred_term_id conditions
synonym_term_id conditions

Columns

Column Type Description
preferred_term_id integer
synonym_term_id integer

Structured Indications

Structured Indications

CSVTable
id,drug_id,kind,off_label,otc_use,country,dose_form
0db9e68c-c1e6-4c65-9fe2-8597ad0b99c8,1050,treatment_of,1,0,,
e51ddf56-3670-4e05-aacd-4ea79b1c0f3a,1050,treatment_of,0,0,USA,Injection
e7895d0c-fcf5-404a-880c-35c90d0885f6,1050,adjunct_therapy_in_treatment_of,0,0,USA,Injection
iddrug_idkindoff_labelotc_usecountrydose_form
0db9e68c-c1e6-4c65-9fe2-8597ad0b99c81050treatment_of10
e51ddf56-3670-4e05-aacd-4ea79b1c0f3a1050treatment_of00USAInjection
e7895d0c-fcf5-404a-880c-35c90d0885f61050adjunct_therapy_in_treatment_of00USAInjection

Each indication describes a known use of a drug, referenced by thedrug_id column. This use may be approved or off label (off_label column), and may be over-the-counter or prescription-only (otc_use column). Indication kind determines what type of action the indication accomplishes (treatment, prevention, management, etc.).

Each row in the structured_indications table represents a structured indication for a drug. The drug_id column indicates which drug the indication is for. It is therefore the primary relationship between drug and indication. In addition to this row, each indication also includes one or more rows in the indication_attributes, indication_conditions, indication_drugs and indication_categories tables. Interpreting a indication requires bringing together all relevant data from these tables.

Structured indications are extracted from the indications section of drug product labels.

In addition to the information in this table, indications can include relationships with conditions, drugs, and drug categories. These relationships are represented in the table listed below.

Relationships

Column Source
drug_id drugs

Columns

Column Type Description
id string
drug_id integer
kind string Denotes the kind of use this indication describes.
off_label boolean Unapproved conditions that this drug has been shown to treat or modify. Unapproved indicates that it has not gone through the FDA approval process.
otc_use string Conditions that can be treated with products available over the counter (does not require a prescription).
country string A list of regions to which this indication applies.
dose_form string Dose form in which the indication applies.

Indication Attributes

CSVTable
indication_id,relationship,value
cb794dad-5469-476b-a973-e8a4b5406b4b,dose_form,tablet
895c34d3-eff8-4f17-b52c-470cf8e119a6,route,oral
72593769-41b2-459a-8cdc-0399bd676510,dose_strength,10mg
indication_idrelationshipvalue
cb794dad-5469-476b-a973-e8a4b5406b4bdose_formtablet
895c34d3-eff8-4f17-b52c-470cf8e119a6routeoral
72593769-41b2-459a-8cdc-0399bd676510dose_strength10mg

Indications have a number of optional, string array-valued attributes which cannot be represented in a single column. These are represented in the indication_attributes table. Each row represents one value element of the array in a given attribute.

Relationships

Column Source
indication_id structured_indications

Columns

Column Type Description
indication_id string
relationship string
value string

Relationship Types

Several attributes are represented in the indication_attributes table. The relationship column can take one of the following values:

Relationship Type Description
route Route of administration of the drug(s) in the indication.
dose_form Dose form in which the indication applies.
dose_strength Dose strength in which the indication applies.
age_group List of age groups to which this indication applies.
excluded_age_group List of age groups to which this indication does not apply.

Indication Conditions

CSVTable
indication_id,condition_id,relationship
0f17c26f-3051-46a6-a77b-19559cd17516,3238,for_condition
53bc7b64-5bfb-4aa1-89bf-2b2c18a6dedf,1,for_condition
e307f4ad-fd43-42db-a5cd-d8e968036c3f,4786,for_condition
indication_idcondition_idrelationship
0f17c26f-3051-46a6-a77b-19559cd175163238for_condition
53bc7b64-5bfb-4aa1-89bf-2b2c18a6dedf1for_condition
e307f4ad-fd43-42db-a5cd-d8e968036c3f4786for_condition

Each row in the indication_conditions table describes a relationship between an indication and a condition. An indication may have more than one related condition. The condition_id column always refers to the preferred version of a condition.

Relationships

Column Source
indication_id indications
condition_id conditions

Columns

Column Type Description
indication_id string
condition_id integer
relationship string

Relationship types

The relationship column may take the following values:

Relationship Value Description
for_condition The indication treats/manages/prevents this condition.
for_inducing The indication induces this state/condition.
in_process The indication is part of the process described by this condition.
in_therapy The indication is part of the therapy described by this condition.
with_therapy The indication is to be used adjunct to the therapy described by this condition.
mechanism Description of what part of the process/therapy this indication fulfills.
patient_character Describes a patient characteristic required for the indication.
without_patient_character Describes a patient characterstic which cannot be present for the indication.
equivalent_to A condition that is equivalent to the main action of this indication.
associated_condition An associated condition, which serves to further specify the may condition of the indication.

Indication Drugs

CSVTable
indication_id,drug_id,relationship
1125e6a4-58e0-44a0-840a-19426d94293b,717,combination
1125e6a4-58e0-44a0-840a-19426d94293b,7,combination
1125e6a4-58e0-44a0-840a-19426d94293b,2325,combination
indication_iddrug_idrelationship
1125e6a4-58e0-44a0-840a-19426d94293b717combination
1125e6a4-58e0-44a0-840a-19426d94293b7combination
1125e6a4-58e0-44a0-840a-19426d94293b2325combination

Each row in the indication_drugs table describes an additional drug which plays a role in the indication. This could be either an adjunct drug, or a drug which is used directly in combination as part of the indication.

This information is in addition to the main drug of the indication as represented by the drug_id column in the structured_indications table.

Relationships

Column Source
indication_id indications
drug_id drugs

Columns

Column Type Description
indication_id string
drug_id integer
relationship string Whether the drug is used in ‘adjunct’ or ‘combination’.

Indication Categories

CSVTable
indication_id,category_id,relationship
a9ca2c9d-2ddc-4b51-821b-fa03d8fb4d58,2767,adjunct
2f96962f-9c92-4710-80c4-8683a141e016,2767,adjunct
53278839-256e-41cd-a752-03483764774d,2767,adjunct
indication_idcategory_idrelationship
a9ca2c9d-2ddc-4b51-821b-fa03d8fb4d582767adjunct
2f96962f-9c92-4710-80c4-8683a141e0162767adjunct
53278839-256e-41cd-a752-03483764774d2767adjunct

Each row in the indication_categories table describes an additional drug category which plays a role in the indication. This could be either as an adjunct, or as a drug which is used directly in combination as part of the indication.

Relationships

Column Source
indication_id indications
category_id categories

Columns

Column Type Description
indication_id string
category_id integer
relationship string Whether the drug category is used in ‘adjunct’ or ‘combination’.

Indication Product Concepts

CSVTable
indication_id,product_concept_id,relationship

0db9e68c-c1e6-4c65-9fe2-8597ad0b99c8,11945,indicated
11554b7c-49d2-4fbb-891c-2f90dfc81b35,128508,indicated
13f03d4a-e927-4b0f-9bc8-c6eee851b85c,2840,indicated
indication_idproduct_concept_idrelationship
0db9e68c-c1e6-4c65-9fe2-8597ad0b99c811945indicated
11554b7c-49d2-4fbb-891c-2f90dfc81b35128508indicated
13f03d4a-e927-4b0f-9bc8-c6eee851b85c2840indicated

Each row in the indication_product_concepts table describes a product concept which plays a role in the indication. This could be either directly as a means of delivering the main drug of this indication, along with one or more combination drugs, or to deliver other drugs which play a part in the indication.

Relationships

Column Source
indication_id structured_indications
product_concept_id product_concepts

Columns

Column Type Description
indication_id string
product_concept_id int
relationship string 'indicated' for a product including the main drug, combination otherwise.

Relationship types

Relationship Description
indicated Relevant product concepts containing the main drug of the indication.
combination Relevant product concepts not containing the main drug of the indication, taken in adjunct or combination.

Text Indications

CSVTable
drug_id,drugbank_id,indication
1,DB00001,For the treatment of heparin-induced thrombocytopenia
2,DB00002,"Cetuximab, used in combination with irinotecan, is indicated for the treatment of EGFR-expressing, metastatic colorectal carcinoma in patients who are refractory to irinotecan-based chemotherapy. Cetuximab administered as a single agent is indicated for the treatment of EGFR-expressing, metastatic colorectal carcinoma in patients who are intolerant to irinotecan-based chemotherapy."
3,DB00003,Used as adjunct therapy in the treatment of cystic fibrosis.
drug_iddrugbank_idindication
1DB00001For the treatment of heparin-induced thrombocytopenia
2DB00002Cetuximab, used in combination with irinotecan, is indicated for the treatment of EGFR-expressing, metastatic colorectal carcinoma in patients who are refractory to irinotecan-based chemotherapy. Cetuximab administered as a single agent is indicated for the treatment of EGFR-expressing, metastatic colorectal carcinoma in patients who are intolerant to irinotecan-based chemotherapy.
3DB00003Used as adjunct therapy in the treatment of cystic fibrosis.

Each row in the text_indications table contains the text from the indication column of the pharmacologies table for the given drug.

Relationships

Column Source
drugbank_id drugs

Columns

Column Type Description
drugbank_id string
indication string

Structured Adverse Effects

Structured Adverse Effects

CSVTable
id,drug_id,region,admin,usage,event,sex_group,min_age_amount,min_age_unit,max_age_amount,max_age_unit
2a5061d5-c8a6-4ee0-9403-1f1e267a0d13,268,US,high dose,,discontinuation,,,,,
fbc4d918-4570-4270-88a7-3a868c2d8000,1217,US,,second-line therapy,,female,,,,
fc0c88ec-cf1f-4f70-a61c-2d85af1e678c,8905,Canada,,monotherapy,,,32,year,87,year
iddrug_idregionadminusageeventsex_groupmin_age_amountmin_age_unitmax_age_amountmax_age_unit
2a5061d5-c8a6-4ee0-9403-1f1e267a0d13268UShigh dosediscontinuation
fbc4d918-4570-4270-88a7-3a868c2d80001217USsecond-line therapyfemale
fc0c88ec-cf1f-4f70-a61c-2d85af1e678c8905Canadamonotherapy32year87year

Each structured adverse effect represents a known adverse effect of a given drug, when used in a specific situation. For instance, some adverse effects are specific to a certain route of administration, or patients of a certain age group. The data within an adverse effect can thus be divided into two categories: data describing the adverse effect, and data describing the situation in which it is expected to arise.

Each row in the structured_adverse effects table represents a structured adverse effect for a drug, referenced by the drug_id column. In addition to this row, each adverse effect also includes one or more rows in the adverse_effect_attributes, adverse_effect_conditions, adverse_effect_incidences, adverse_effect_drugs and adverse_effect_categories tables. Interpreting an adverse effect requires bringing together all relevant data from these tables.

Relationships

Column Source
drug_id drugs

Columns

Structured adverse effects have the following columns:

Column Type Description
id string
drug_id int
region string The source region of the adverse effect.
admin string Type of administration for which the adverse effect applies. Example: “Multiple dose”.
usage string Specific usage of which the adverse effect applies. Example: “First-line therapy”.
event string Specific event that causes this adverse effect. Example: “discontinuation”.
sex_group string Sex group of patients to which the adverse effect applies. Possible values are null, “male”, “female”, or “all".
min_age_amount int
min_age_unit string
max_age_amount int
max_age_unit string

The min/max age amount/unit columns form minimum and maximum ages for the adverse effect.

Value Columns Description
min_age min_age_amount, min_age_unit Minimum age of the patient in which the adverse effect applies.
max_age max_age_amount, max_age_unit Maximum age of the patient in which the adverse effect applies.

Adverse Effect Attributes

CSVTable
adverse_effect_id,relationship,value
2a5061d5-c8a6-4ee0-9403-1f1e267a0d13,age_group,unspecified
2a5061d5-c8a6-4ee0-9403-1f1e267a0d13,evidence_type,clinical_trial
bd23f9c6-92dc-4148-abe4-0ca508403588,route,oral
adverse_effect_idrelationshipvalue
2a5061d5-c8a6-4ee0-9403-1f1e267a0d13age_groupunspecified
2a5061d5-c8a6-4ee0-9403-1f1e267a0d13evidence_typeclinical_trial
bd23f9c6-92dc-4148-abe4-0ca508403588routeoral

Adverse effects have a number of optional, string array-valued attributes which cannot be represented in a single column. These are found in the adverse_effect_attributes table. Each row represents one value element of the array in a given attribute.

Relationships

Column Source
adverse_effect_id structured_adverse_effects

Columns

Column Type Description
adverse_effect_id string
relationship string
value string

Relationship Types

Several attributes are represented in the adverse_effect_attributes table. The relationship column can take one of the following values:

Relationship Type Description
route Route of administration of the drug(s) in the adverse effect.
dose_form Dose form in which the adverse effect applies.
dose_strength Dose strength in which the adverse effect applies.
age_group List of age groups to which this adverse effect applies.
excluded_age_group List of age groups to which this adverse effect does not apply.
evidence_type Source of evidence for this adverse effect. Example: “clinical_trial”.
trial_name Name of the trial from which the adverse effect was determined.

Adverse Effect Conditions

CSVTable
adverse_effect_id,condition_id,relationship
2a5061d5-c8a6-4ee0-9403-1f1e267a0d13,95034,effect
2a5061d5-c8a6-4ee0-9403-1f1e267a0d13,3364,patient_characteristic
bd23f9c6-92dc-4148-abe4-0ca508403588,29695,effect
adverse_effect_idcondition_idrelationship
2a5061d5-c8a6-4ee0-9403-1f1e267a0d1395034effect
2a5061d5-c8a6-4ee0-9403-1f1e267a0d133364patient_characteristic
bd23f9c6-92dc-4148-abe4-0ca50840358829695effect

Structured adverse effects can include relationships with numerous conditions. Each one of these condition-adverse effect relationships is represented as a row in the adverse_effect_conditions table. The condition_id column always refers to the preferred version of a condition.

Relationships

Column Source
adverse_effect_id structured_adverse_effects
condition_id conditions

Columns

Column Type Description
adverse_effect_id string
condition_id int
relationship string Identifies the specific relationship between adverse effect and condition.

Relationship Types

Several condition-adverse effect relationships are represented in the adverse effect_conditions table. The relationship column can take one of the following values:

Relationship Type Description
effect The adverse effect being described
patient_characteristic Characteristics of the patient population within which the effect was observed.
excluded_patient_characteristic Characteristics notably absent from the patient population within which the effect was observed.
with_therapy Additional therapies patients from the patient population were undergoing when the effect was observed.
associated_with Symptoms or conditions associated with the adverse effect.

Adverse Effect Incidences

CSVTable
adverse_effect_id,id,kind,name,percent,percent_descriptor,p_value
2a5061d5-c8a6-4ee0-9403-1f1e267a0d13,78384ce4-5c7b-442a-bac5-80a68a77891d,placebo,"",4%,,
2a5061d5-c8a6-4ee0-9403-1f1e267a0d13,9f1934f7-0385-45e5-b9d6-882cd2671f0a,experimental,"",9%,,
bd23f9c6-92dc-4148-abe4-0ca508403588,b81c522d-188e-4b14-80a2-16e3696576d9,experimental,"",23%,,
adverse_effect_ididkindnamepercentpercent_descriptorp_value
2a5061d5-c8a6-4ee0-9403-1f1e267a0d1378384ce4-5c7b-442a-bac5-80a68a77891dplacebo4%
2a5061d5-c8a6-4ee0-9403-1f1e267a0d139f1934f7-0385-45e5-b9d6-882cd2671f0aexperimental9%
bd23f9c6-92dc-4148-abe4-0ca508403588b81c522d-188e-4b14-80a2-16e3696576d9experimental23%

The prevalence of an adverse effect is stored in rows of the adverse_effect_incidences table. Each of these describe the reported statistics for the prevalence of this effect among different groups, such as control, placebo, comparator, or experimental.

Relationships

Column Source
adverse_effect_id structured_adverse_effects

Columns

Column Type Description
adverse_effect_id string
id string
kind string Affected group/arm: control, placebo, comparator or experimental.
name string Optional description of the incidence, e.g. the name of the comparator.
percent string Percentage of incidence.
percent_descriptor string Optional description of the percentage.
p_value string p-value of the evidence, if known.

Adverse Effect Drugs

CSVTable
adverse_effect_id,drug_id
000bd176-e243-477b-aabe-97f054d3a522,864
0032ab8b-5162-4d68-b03d-f85acff8bb4c,495
0035d32c-5a28-4858-abe1-3e6ddb722cee,644
adverse_effect_iddrug_id
000bd176-e243-477b-aabe-97f054d3a522864
0032ab8b-5162-4d68-b03d-f85acff8bb4c495
0035d32c-5a28-4858-abe1-3e6ddb722cee644

Certain adverse effects are specific to a combination of the main drug with one or more drugs. This relationship between adverse effect and additional drugs is represented in this table.

Relationships

Column Source
adverse_effect_id structured_adverse_effects
drug_id drugs

Columns

Column Type Description
adverse_effect_id string
drug_id int

Adverse Effect Categories

CSVTable
adverse_effect_id,category_id

130842ed-fc78-4294-92c1-12a104b9eafd,456
f63ef736-31cf-47e4-b5a7-79f9b6d80c7e,456
adverse_effect_idcategory_id
130842ed-fc78-4294-92c1-12a104b9eafd456
f63ef736-31cf-47e4-b5a7-79f9b6d80c7e456

Certain adverse effects are specific to a combination of the main drug with one or more drugs. In some cases, this combination applies to the main drug with any drug from a given category of drugs. This relationship between adverse effect and category is represented in the adverse_effect_categories.

Relationships

Column Source
adverse_effect_id structured_adverse_effects
category_id categories

Columns

Column Type Description
adverse_effect_id string
category_id int

Structured Contraindications

Structured Contraindications

CSVTable
id,drug_id,region,time_period,sex_group,min_age_amount,min_age_unit,max_age_amount,max_age_unit
4c043d5f-7b7f-466a-803e-4bcb8b543aff,1185,US,,female,,,,,
2e7a8d53-19eb-491c-bd47-3b57e80d1d47,977,US,,,35,year,,,
110f9bef-f825-4172-8644-96f53fd500ce,8878,Canada,last 6 months,,,,1,month,
iddrug_idregiontime_periodsex_groupmin_age_amountmin_age_unitmax_age_amountmax_age_unit
4c043d5f-7b7f-466a-803e-4bcb8b543aff1185USfemale
2e7a8d53-19eb-491c-bd47-3b57e80d1d47977US35year
110f9bef-f825-4172-8644-96f53fd500ce8878Canadalast 6 months1month

Contraindications for a drug. Each contraindication describes a case in which the drug is contraindicated. Each field adds a criteria to the contraindication, and if all of these are fulfilled, the contraindication applies.

Each row in the structured_contraindications table represents a structured contraindication for a drug, referenced by the drug_id column. In addition to this row, each contraindication also includes one or more rows in the contraindication_attributes, contraindication_conditions, contraindication_drugs and contraindication_categories tables. Interpreting a contraindication requires bringing together all relevant data from these tables.

Structured contraindications are extracted from the contraindications section of drug product labels.

A contraindication without any rows in the contraindication_drugs or contraindication_categories tables applies in the use of this drug alone or in combination with other drugs. When one or more rows exist in the contraindication_drugs or contraindication_categories tables, the contraindication applies specifically to the combination of the main drug with those drugs/categories.

Relationships

Column Source
drug_id drugs

Columns

Column Type Description
id string
drug_id int
region string The source region of the contraindication.
time_period string Specifies the timeline (ex. short-term), if necessary.
sex_group string Sex group of patients to which the contraindication applies. Possible values are null, “male”, “female”, or “all”.
min_age_amount int
min_age_unit string
max_age_amount int
max_age_unit string

The min/max age amount/unit columns form minimum and maximum ages for the contraindication.

Value Columns Description
min_age min_age_amount, min_age_unit Minimum age of the patient in which the contraindication applies.
max_age max_age_amount, max_age_unit Maximum age of the patient in which the contraindication applies.

Contraindication Attributes

CSVTable
contraindication_id,relationship,value
cb794dad-5469-476b-a973-e8a4b5406b4b,hypersensitivity,true
895c34d3-eff8-4f17-b52c-470cf8e119a6,route,oral
72593769-41b2-459a-8cdc-0399bd676510,route,oral
contraindication_idrelationshipvalue
cb794dad-5469-476b-a973-e8a4b5406b4bhypersensitivitytrue
895c34d3-eff8-4f17-b52c-470cf8e119a6routeoral
72593769-41b2-459a-8cdc-0399bd676510routeoral

Contraindications have a number of optional, string array-valued attributes which cannot be represented in a single column. These are represented in the contraindication_attributes table. Each row represents one value element of the array in a given attribute. The condition_id column always refers to the preferred version of a condition.

Relationships

Column Source
contraindication_id structured_contraindications

Columns

Column Type Description
contraindication_id string
relationship string
value string

Relationship Types

Several attributes are represented in the contraindication_attributes table. The relationship column can take one of the following values:

Relationship Type Description
route Route of administration of the drug(s) in the contraindication.
dose_form Dose form in which the contraindication applies.
lab_value Patient measurements which cause contraindication to apply.
hypersensitivity Hypersensitivity which contraindicates the drug. The drug is contraindicated if a patient has an allergy/hypersensitivity to any of the given drugs/categories/chemicals. A hypersensitivity of “true” indicates any product of this drug is contraindicated if the patient is hypersensitive to any ingredients (active or otherwise) of the drug product.
age_group Age groups, at least one of which the patient must belong to in order for the contraindication to apply.
excluded_age_group Age groups which the patient must not belong to in order for the contraindication to apply.

Contraindication Conditions

CSVTable
contraindication_id,condition_id,relationship
8242f76a-9613-4d99-85ab-20d7197b2e7c,45420,patient_condition
506cbad6-7f2f-4de6-b2a8-d7beef1bf9e0,108169,patient_condition
d8c6ddae-e305-4442-a9c0-39ce21457703,70791,patient_condition
contraindication_idcondition_idrelationship
8242f76a-9613-4d99-85ab-20d7197b2e7c45420patient_condition
506cbad6-7f2f-4de6-b2a8-d7beef1bf9e0108169patient_condition
d8c6ddae-e305-4442-a9c0-39ce2145770370791patient_condition

Structured contraindications can include relationships with numerous conditions. Each one of these condition-contraindication relationships is represented as a row in the contraindication_conditions table.

Relationships

Column Source
contraindication_id structured_contraindications
condition_id conditions

Columns

Column Type Description
contraindication_id string
condition_id int
relationship string Identifies the specific relationship between contriandication and condition.

Relationship Types

Several condition-contraindication relationships are represented in the contraindication_conditions table. The relationship column can take one of the following values:

Relationship Type Description
with_therapy A therapy the patient must be undergoing for the contraindication to apply.
patient_condition A condition the patient must have for the contraindication to apply.
patient_condition_associated_with Conditions with which the patient-condition is associated.

Contraindication Drugs

CSVTable
contraindication_id,drug_id,coadmin
de7add6d-f9ca-44c7-9cee-67631a8744f8,603,1
64f1cc5e-f46e-4be5-b30b-c69350a24177,12,0

contraindication_iddrug_idcoadmin
de7add6d-f9ca-44c7-9cee-67631a8744f86031
64f1cc5e-f46e-4be5-b30b-c69350a24177120

Certain contraindications are specific to combinations of drugs, and the relationships with these additional drugs are represented in the contraindication_drugs table. Each row represents one contraindication-drug relationship. In addition, each relationship has a boolean coadmin flag. When coadmin is true, then the contraindication is specific to coadministration of the contraindication drug and the related drug.

This information is in addition to the main drug of the contraindication as represented by the drug_id column in the structured_contraindications table.

Relationships

Column Source
contraindication_id structured_contraindications
drug_id drugs

Columns

Column Type Description
contraindication_id string
drug_id int
coadmin boolean Is the contraindication specific to coadministration with the drug.

Contraindication Categories

CSVTable
contraindication_id,category_id,coadmin
de7add6d-f9ca-44c7-9cee-67631a8744f8,53,1
64f1cc5e-f46e-4be5-b30b-c69350a24177,84,0

contraindication_idcategory_idcoadmin
de7add6d-f9ca-44c7-9cee-67631a8744f8531
64f1cc5e-f46e-4be5-b30b-c69350a24177840

Certain contraindications are specific to combinations of certain categories of drugs, and this information is represented in the contraindication_categories table. Each row represents one contraindication-category relationship. In addition, each relationship has a boolean coadmin flag. When coadmin is true, then the contraindication is specific to coadministration of the contraindication drug and the related category.

Relationships

Column Source
contraindication_id structured_contraindications
category_id categories

Columns

Column Type Description
contraindication_id string
category_id int
coadmin boolean Is the contraindication specific to coadministration with the drug.

Structured BlackBox Warnings

Structured BlackBox Warnings

CSVTable
id,drug_id,kind,recommendation,management,administration,timeline,sex_group,min_age_amount,min_age_unit,max_age_amount,max_age_unit

de7add6d-f9ca-44c7-9cee-67631a8744f8,1050,warning,,,,,,,,,
64f1cc5e-f46e-4be5-b30b-c69350a24177,1048,warning,,,,,,,,,
bdffb792-4281-4884-a7ec-eb0cd147389f,2,warning,,,,,,,,,
iddrug_idkindrecommendationmanagementadministrationtimelinesex_groupmin_age_amountmin_age_unitmax_age_amountmax_age_unit
de7add6d-f9ca-44c7-9cee-67631a8744f81050warning
64f1cc5e-f46e-4be5-b30b-c69350a241771048warning
bdffb792-4281-4884-a7ec-eb0cd147389f2warning

Structured data representing warnings from the black box section of drug labels. Black box warnings may include specific criteria as to when they apply, as well as potential risks, contraindications, or adverse effects.

Each row in the structured_blackbox_warnings table represents a structured black box warning for a drug, referenced by the drug_id column. In addition to this row, each blackbox warning also includes one or more rows in the blackbox_warning_attributes, blackbox_warning_conditions, blackbox_warning_drugs and blackbox_warning_categories tables.

These warnings are extracted from the black box section of drug product labels. Each warning can be broken down into two sections: data required to determine when the warning applies, and the warning itself.

Each warning falls into one of the categories below - this category is stored in the kind column.

  • warning Provides a warning about a dangerous effect or situation that may arise in the use of this medication. Important data includes the risk attribute in the blackbox_warning_attributes table.
  • interaction Provides a warning about a dangerous drug/drug or drug/category interaction. Important data includes the blackbox_warning_drugs and blackbox_warning_categories.
  • contraindication Provides a warning for an especially dangerous contraindication. This may be a patient characteristic, co-administration with another medication, usage in certain populations, or more.
  • limitation_of_use For medications that are only to be used by certain professionals or in certain situations, describes these requirements. See recommendation field.
  • caution For situations where the medication can be used but there are high risks associated with the use.
  • misuse Describes an incorrect use of this medication. Important data includes the misuse and required_use conditions in the blackbox_warning_conditions table.
  • monitor Describes additional monitoring that should be performed when this medication is used, either generally, or in specific populations/situations. Important data includes the management attribute.

Relationships

Column Source
drug_id drugs

Columns

Column Type Description
id string
drug_id int
kind string (see list of values above) The type of black box warning.
recommendation string Short description of the warning, expected action.
management string Directions for the health care practictioner to manage risk/adverse effects.
administration string Describes the administration of the drug in this warning.
timeline string Timeline of drug administration/usage.
sex_group string Sex group of the patient for which the warning applies.
min_age_amount int
min_age_unit string
max_age_amount int
max_age_unit string

The min/max age amount/unit columns form minimum and maximum ages for the black box warning.

Value Columns Description
min_age min_age_amount, min_age_unit Minimum age of the patient for which the warning applies.
max_age max_age_amount, max_age_unit Maximum age of the patient for which the warning applies.

BlackBox Warning Attributes

CSVTable
blackbox_warning_id,relationship,value
de7add6d-f9ca-44c7-9cee-67631a8744f8,route,Oral
de7add6d-f9ca-44c7-9cee-67631a8744f8,route,Intravenous
64f1cc5e-f46e-4be5-b30b-c69350a24177,age_group,seniors
blackbox_warning_idrelationshipvalue
de7add6d-f9ca-44c7-9cee-67631a8744f8routeOral
de7add6d-f9ca-44c7-9cee-67631a8744f8routeIntravenous
64f1cc5e-f46e-4be5-b30b-c69350a24177age_groupseniors

Black box warnings have a number of optional, string array-valued attributes which cannot be represented in a single column. These are represented in the blackbox_warning_attributes table. Each row represents one value element of the array in a given attribute.

Relationships

Column Source
blackbox_warning_id structured_blackbox_warnings

Columns

Column Type Description
blackbox_warning_id string
relationship string Identifies the type of relationship
value string The string value of the attribute

Relationship Types

Several attributes are represented in the blackbox_warning_attributes table. The relationship column can take one of the following values:

Relationship Type Description
route Drug routes for which this warning applies.
dose_form Dose forms to which this warning applies.
lab_value Relevant lab values for which this warning applies.
age_group Age groups to which this warning applies.
excluded_age_group Age groups to which this warning does not apply.

BlackBox Warning Conditions

CSVTable
blackbox_warning_id,condition_id,relationship

de7add6d-f9ca-44c7-9cee-67631a8744f8,27900,risk
64f1cc5e-f46e-4be5-b30b-c69350a24177,103964,risk
bdffb792-4281-4884-a7ec-eb0cd147389f,39711,risk
blackbox_warning_idcondition_idrelationship
de7add6d-f9ca-44c7-9cee-67631a8744f827900risk
64f1cc5e-f46e-4be5-b30b-c69350a24177103964risk
bdffb792-4281-4884-a7ec-eb0cd147389f39711risk

Structured black box warnings can include relationships with numerous conditions. Each one of these condition-warning relationships is represented as a row in the blackbox_warning_conditions table. The condition_id column always refers to the preferred version of a condition.

Relationships

Column Source
blackbox_warning_id structured_blackbox_warnings
condition_id conditions

Columns

Column Type Description
blackbox_warning_id string
condition_id int
relationship string Identifies they type of relationship

Relationship Types

Several condition-warning relationships are represented in the blackbox_warning_conditions table. The relationship column can take one of the following values:

Relationship Type Description
risk A serious adverse effect which may occur with the usage of the drug.
misuse Incorrect usage of the drug.
required_use The only approved/safe usage of the drug.
patient_characteristic Patient characteristics that cause warning to apply to the patient.
excluded_patient_characteristic Patient characteristics that exclude the patient from this warning.

BlackBox Warning Drugs

CSVTable
blackbox_warning_id,drug_id,coadmin
de7add6d-f9ca-44c7-9cee-67631a8744f8,603,1
64f1cc5e-f46e-4be5-b30b-c69350a24177,12,0

blackbox_warning_iddrug_idcoadmin
de7add6d-f9ca-44c7-9cee-67631a8744f86031
64f1cc5e-f46e-4be5-b30b-c69350a24177120

Certain black box warnings are specific to combinations of drugs, and this information is represented in the blackbox_warning_drugs table. Each row represents one additional warning-drug relationship. In addition, each relationship has a boolean coadmin flag. When coadmin is true, then the warning is specific to coadministration of the warning drug and the related drug.

Relationships

Column Source
blackbox_warning_id structured_blackbox_warnings
drug_id drugs

Columns

Column Type Description
blackbox_warning_id string
drug_id int
coadmin boolean Is the warning specific to coadministration with the drug.

BlackBox Warning Categories

CSVTable
blackbox_warning_id,category_id,coadmin
de7add6d-f9ca-44c7-9cee-67631a8744f8,53,1
64f1cc5e-f46e-4be5-b30b-c69350a24177,84,0

blackbox_warning_idcategory_idcoadmin
de7add6d-f9ca-44c7-9cee-67631a8744f8531
64f1cc5e-f46e-4be5-b30b-c69350a24177840

Certain black box warnings are specific to combinations of certain categories of drugs, and this information is represented in the blackbox_warning_categories table. Each row represents one warning-category relationship. In addition, each relationship has a boolean coadmin flag. When coadmin is true, then the warning is specific to coadministration of the warning drug and the related category.

Relationships

Column Source
blackbox_warning_id structured_blackbox_warnings
category_id categories

Columns

Column Type Description
blackbox_warning_id string
category_id int
coadmin boolean Is the warning specific to coadministration with the drug.

Interactions

Drug Interactions

CSVTable
subject_drug_id,affected_drug_id,subject_drug_accession,affected_drug_accession,description
1,1323,DB00001,DB01323,The metabolism of Lepirudin can be increased when combined with St. John's Wort.
1,346,DB00001,DB00346,The serum concentration of Alfuzosin can be increased when it is combined with Lepirudin.
1,604,DB00001,DB00604,The serum concentration of Cisapride can be increased when it is combined with Lepirudin.
subject_drug_idaffected_drug_idsubject_drug_accessionaffected_drug_accessiondescription
11323DB00001DB01323The metabolism of Lepirudin can be increased when combined with St. John's Wort.
1346DB00001DB00346The serum concentration of Alfuzosin can be increased when it is combined with Lepirudin.
1604DB00001DB00604The serum concentration of Cisapride can be increased when it is combined with Lepirudin.

Drug-drug interactions detailing drugs that, when administered concomitantly with the drug of interest, will affect its activity or result in adverse effects. These interactions may be synergistic or antagonistic depending on the physiological effects and mechanism of action of each drug.

The drug_interactions table ties pairs of drugs with a description of the interaction between them. Each row represents a single drug-drug interaction. This is a simplified/unstructured form of the data available in structured_drug_interactions.

Relationships

Column Source
subject_drug_id drugs
affected_drug_id drugs

Columns

Column Type Description
subject_drug_id integer The drug which creates the interaction.
affected_drug_id integer The drug which is affected by the interaction.
subject_drug_accession string Subject drug accession number
affected_drug_accession string Affected drug accession number
description string Textual description of the physiological consequences of the drug interaction.

Structured Drug Interactions

CSVTable
id,subject_drug_id,subject_drug_drugbank_id,subject_drug_name,subject_dosage,affected_drug_id,affected_drug_drugbank_id,affected_drug_name,affected_dosage,summary,extended_description,severity,evidence_level,management,action,subject_category_id,affected_category_id,conditions

22508307,503,DB00503,Ritonavir,,1048,DB01048,Abacavir,,The serum concentration of Abacavir can be decreased when it is combined with Ritonavir.,"Studies suggest a potential interaction between some combination protease inhibitors (ritonavir/darunavir). The mechanism is not clear nor studied and it is suggested not to be clinically relevant. In some individuals, the reported reduction is of 27%. [A33439] Some other reports indicate that this interaction may be related to its binding to serum albumin but studies need to be performed.[A19948]",minor,2,No management is necessary. Monitor patient.,decrease_serum_concentration,552,,
22823799,268,DB00268,Ropinirole,,675,DB00675,Tamoxifen,,The metabolism of Tamoxifen can be decreased when combined with Ropinirole.,"The subject drug is a known moderate CYP2D6 inhibitor and the affected drug is metabolized by CYP2D6. Hence, concomitant administration of these agents may produce a moderate decrease in the metabolic rate of the affected drug which can derive in an accumulation of serum concentration and an increase in the risk or potency of the side effects.",moderate,2,"It is recommended to search for therapy alternatives to this combination. If the combination therapy is required, patient monitoring is recommended and a reduction in the dosage of the affected drug is advised. Any reductions in the dosage should be based on the dosage information observed in the product monograph.",decrease_dynamics,2625,2623,
22829280,503,DB00503,Ritonavir,,675,DB00675,Tamoxifen,,The metabolism of Tamoxifen can be decreased when combined with Ritonavir.,"The subject drug is a known strong CYP2D6 inhibitor and the affected drug is metabolized by CYP2D6. Hence, concomitant administration of these agents may produce a strong decrease in the metabolic rate of the affected drug which can derive in an accumulation of serum concentration and an increase in the risk or potency of the side effects.",major,2,"Avoid concomitant administration of these drugs, it is highly recommended to search for therapy alternatives to this combination. If the combination therapy is required, clinical monitoring is suggested. Any changes in patient response or main changes in serum concentration can be an indication for significant dose reduction or treatment suspension.",decrease_dynamics,2624,2623,
idsubject_drug_idsubject_drug_drugbank_idsubject_drug_namesubject_dosageaffected_drug_idaffected_drug_drugbank_idaffected_drug_nameaffected_dosagesummaryextended_descriptionseverityevidence_levelmanagementactionsubject_category_idaffected_category_idconditions
22508307503DB00503Ritonavir1048DB01048AbacavirThe serum concentration of Abacavir can be decreased when it is combined with Ritonavir.Studies suggest a potential interaction between some combination protease inhibitors (ritonavir/darunavir). The mechanism is not clear nor studied and it is suggested not to be clinically relevant. In some individuals, the reported reduction is of 27%. [A33439] Some other reports indicate that this interaction may be related to its binding to serum albumin but studies need to be performed.[A19948]minor2No management is necessary. Monitor patient.decrease_serum_concentration552
22823799268DB00268Ropinirole675DB00675TamoxifenThe metabolism of Tamoxifen can be decreased when combined with Ropinirole.The subject drug is a known moderate CYP2D6 inhibitor and the affected drug is metabolized by CYP2D6. Hence, concomitant administration of these agents may produce a moderate decrease in the metabolic rate of the affected drug which can derive in an accumulation of serum concentration and an increase in the risk or potency of the side effects.moderate2It is recommended to search for therapy alternatives to this combination. If the combination therapy is required, patient monitoring is recommended and a reduction in the dosage of the affected drug is advised. Any reductions in the dosage should be based on the dosage information observed in the product monograph.decrease_dynamics26252623
22829280503DB00503Ritonavir675DB00675TamoxifenThe metabolism of Tamoxifen can be decreased when combined with Ritonavir.The subject drug is a known strong CYP2D6 inhibitor and the affected drug is metabolized by CYP2D6. Hence, concomitant administration of these agents may produce a strong decrease in the metabolic rate of the affected drug which can derive in an accumulation of serum concentration and an increase in the risk or potency of the side effects.major2Avoid concomitant administration of these drugs, it is highly recommended to search for therapy alternatives to this combination. If the combination therapy is required, clinical monitoring is suggested. Any changes in patient response or main changes in serum concentration can be an indication for significant dose reduction or treatment suspension.decrease_dynamics26242623

Structured drug-drug interactions detailing drugs that, when administered concomitantly with the drug of interest, will affect its activity or result in adverse effects. These interactions may be synergistic or antagonistic depending on the physiological effects and mechanism of action of each drug.

The structured_drug_interactions table ties pairs of drugs with a structured description of the interaction between them. Each row represents a single structured drug-drug interaction.

Relationships

Column Source
subject_drug_id drugs
affected_drug_id drugs
affected_category_id categories
subject_category_id categories

Scholarly references are provided for the structured drug-drug interactions represented by the structured_drug_interactions table via the reference tables.

Columns

Column Type Description
id int primary key
subject_drug_id int The drug which creates the interaction.
subject_dosage string Dosage form or dosage quantitiy that will be mainly producing the interaction.
affected_drug_id int The drug which is affected by the interaction.
affected_dosage string Dosage form or dosage quantitiy that will be mainly affected by the interaction.
summary text A short summary of the interaction and its effects.
extended_description text Extended descrciption of the mechanism of action and particular properties of the drug interaction.
severity string The severity of this drug interaction; either minor, moderate, or major.
evidence_level int Level of evidence for the structured interaction. An evidence level of 1 indicates that the interaction is mentioned in the drug monograph (FDA, Health Canada, EMA, etc) and has been confirmed in clinical studies (cohort, case-control, case study etc.)
An evidence level of 2 indicates that the interaction has been confirmed in at least 1 cohort, case-control, or case study and may or may not be mentioned in a drug monograph.
management text Clinical recommendation when the concomitant administration of the drugs is considered.
action string The resulting effect of this interaction on the pharmacological activity of the drug.
subject_category_id int For interactions based on a drug-category or category-category interaction, the category that affected-drug belongs to which is the basis for this interaction.
affected_category_id int For interactions based on a drug-category or category-category interaction, the category that affected-drug belongs to which is the basis for this interaction.
conditions text Patient conditions that will produce a more significant effect on the interaction.

Severity

Interaction severity is represented with a string value. These values and their interpretation are listed below:

Severity Value Risk Level Description
Minor minor observe and adjust These medications may interact in a clinically significant manner, however, the benefits of concomitant use usually outweigh any risks. A monitoring plan should be put in place and dosage adjustments may be needed.
Moderate moderate adjustment should be considered The benefits of continuing concomitant therapy should be evaluated on an individual basis. Actions such as aggressive observation, dosage changes, or alternative medications may need to be taken.
Major major combination should be avoided Concomitant therapy with this combination may cause more harm than benefit and alternative medications or means of therapy should be employed.

Evidence Level

Interaction evidence level is represented with an integer value. These values and their interpretations are listed below.

Evidence Level Definition
1 Mentioned in the the drug monograph (FDA, Health Canada, EMA, etc) and has been confirmed in clinical studies (cohort, case-control, case study etc.)
2 Has been confirmed in at least 1 cohort, case-control, or case study and may or not be mentioned in a drug monograph.

Food Interactions

CSVTable
id,drug_id,description
1393,6,"Dan shen, dong quai, evening primrose oil, gingko, policosanol, willow bark"
1401,6,Echinacea
1202,8,Recommended adequate hydration.
iddrug_iddescription
13936Dan shen, dong quai, evening primrose oil, gingko, policosanol, willow bark
14016Echinacea
12028Recommended adequate hydration.

Food that may interact with this drug.

The food_interactions table provides a list of food-drug interaction descriptions.

Relationships

Column Source
drug_id drugs

Columns

Column Type Description
id integer
drug_id integer
description string

Structured PIM Warnings

Structured data representing warnings from lists of “Potentially Inappropriate Medications.” PIM warnings may include specific criteria as to when they apply, as well as potential risks, contraindications, or interactions. Generally, these warnings apply to seniors. This age-group restriction is represented in the pim_warning_attributes table.

Structured PIM Warnings

CSVTable
id,drug_id,category_id,source,kind,evidence_level,severity,timeline,description,motivation,considerations,alternatives,precisions,sex_group,min_age_amount,min_age_unit,max_age_amount,max_age_unit,min_dose,min_daily_dose

00a26280-b9a0-4e34-bb25-cb74a865e002,12636,,eu7_pim,pim,,,,Avoid except for short periods of usage.,"Side effects such as dizziness, insomnia, anorexia","Caution if marked renal insufficiency. Use only for short periods.","Non-pharmacological measures, e.g. diet.",,,,,,,,
033449bc-36de-4d3d-b234-990c644a23a5,6210,,eu7_pim,pim,,,,Avoid,"Unfavourable risk/benefit profile, especially for adults aged 75 and older",,Clopidogrel; aspirin (<325mg).,,,,,,,,
iddrug_idcategory_idsourcekindevidence_levelseveritytimelinedescriptionmotivationconsiderationsalternativesprecisionssex_groupmin_age_amountmin_age_unitmax_age_amountmax_age_unitmin_dosemin_daily_dose
00a26280-b9a0-4e34-bb25-cb74a865e00212636eu7_pimpimAvoid except for short periods of usage.Side effects such as dizziness, insomnia, anorexiaCaution if marked renal insufficiency. Use only for short periods.Non-pharmacological measures, e.g. diet.
033449bc-36de-4d3d-b234-990c644a23a56210eu7_pimpimAvoidUnfavourable risk/benefit profile, especially for adults aged 75 and olderClopidogrel; aspirin (<325mg).

Each row in the structured_pim_warnings file represents a structured pim warning for a drug or a drug category. Therefore, the PIM warnings for a drug are all those which match the drug directly, as well as any PIM warnings for any of the categories to which the drug belongs.

Relationships

Column Source
drug_id drugs
category_id categories

Columns

Column Type Description
id string
drug_id int
category_id int
source string Source of warning, eg. eu7_pim.
kind string Category/kind of warning.
evidence_level int Strength of evidence. low: 0, moderate: 2, high: 5, null: unkown evidence.
severity int Severity of warning. weak: 0, strong: 5, null: unknown severity.
timeline string The timeline of usage to which this warning applies.
description text (Optional) A description of what drugs/categories are being warned against.
motivation string Description of why this warning exists.
considerations string Other considerations that may attenuate the strength of the warning.
alternatives string Suggestions of alternative drugs/categories to be used instead of the drug.
precisions string Additional details limiting the scope of the warning.
sex_group string Sex group to which this warning applies.
min_age_amount int
min_age_unit string
max_age_amount int
max_age_unit string
min_dose string Minimum single dose at which this warning applies.
min_daily_dose string Minimum daily dose at which this warning applies.

The following kinds of PIM warnings exist:

  • pim : indicates a drug may be inappropriate
  • pim_caution : indicates a drug requires additional caution

The min/max age amount/unit columns form minimum and maximum ages for the PIM warning.

Value Columns Description
min_age min_age_amount, min_age_unit Minimum age of patients for this PIM warning to apply.
max_age max_age_amount, max_age_unit Maximum age of patients for this PIM warning to apply.

Sources

The following sources have been used in the preparation of the PIM data.

Source Description
eu7_pim An open-access PIM list based on the German PRISCUS list of potentially inappropriate medications and other PIM lists from the USA, Canada and France, in addition to expert input.

PIM Warning Attributes

CSVTable
pim_warning_id,relationship,value

00a26280-b9a0-4e34-bb25-cb74a865e002,age_group,seniors
033449bc-36de-4d3d-b234-990c644a23a5,age_group,seniors
04573c72-b74b-47e4-bcca-58b65b2dafd4,age_group,seniors
pim_warning_idrelationshipvalue
00a26280-b9a0-4e34-bb25-cb74a865e002age_groupseniors
033449bc-36de-4d3d-b234-990c644a23a5age_groupseniors
04573c72-b74b-47e4-bcca-58b65b2dafd4age_groupseniors

PIM warnings have a number of optional, string array-valued attributes which cannot be represented in a single column. These are represented using the pim_warning_attributes table. Each row represents one value element of the array in a given attribute.

Relationships

Column Source
pim_warning_id structured_pim_warnings

Columns

Column Type Description
pim_warning_id string
relationship string Identifies the type of relationship
value string The string value of the attribute

Relationship Types

Several attributes are represented in the pim_warning_attributes table. The relationship column can take one of the following values:

Relationship Type Description
route Routes (eg. oral) which this PIM applies to.
dose_form Dose forms (eg. tablet) which this PIM applies to.
age_group Age groups this PIM applies to.
excluded_age_group Age groups this PIM does not apply to.

PIM Warning Conditions

CSVTable
pim_warning_id,condition_id,relationship

001b209f-18e1-41e1-92ae-effc25b91b24,107774,patient_condition
0023339f-d278-46f8-92d2-4b2f74f2230f,31603,patient_condition
00535d0a-62c7-4009-8206-e0ed52b71ea0,3735,patient_condition
pim_warning_idcondition_idrelationship
001b209f-18e1-41e1-92ae-effc25b91b24107774patient_condition
0023339f-d278-46f8-92d2-4b2f74f2230f31603patient_condition
00535d0a-62c7-4009-8206-e0ed52b71ea03735patient_condition

Structured PIM warnings can include relationships with numerous conditions. Each one of these condition-warning relationships is represented as a row in the pim_warning_conditions table.

Relationships

Column Source
pim_warning_id structured_pim_warnings
condition_id conditions

Columns

Column Type Description
pim_warning_id string
condition_id int
relationship string Identifies they type of relationship

Relationship Types

The relationship column can take one of the following values:

Relationship Type Description
patient_condition A condition the patient must have for this PIM to apply.

PIM Warning Drugs

CSVTable
pim_warning_id,drug_id

00eaac5e-a431-48b9-8cdb-f95839765f30,996
00eaac5e-a431-48b9-8cdb-f95839765f30,230
05d5d79b-8c68-425f-979f-385fd1baf821,230
pim_warning_iddrug_id
00eaac5e-a431-48b9-8cdb-f95839765f30996
00eaac5e-a431-48b9-8cdb-f95839765f30230
05d5d79b-8c68-425f-979f-385fd1baf821230

Certain PIM warnings are specific to combinations of drugs, and this information is represented in the pim_warning_drugs table. Each row represents one warning-drug relationship.

Relationships

Column Source
pim_warning_id structured_pim_warnings
drug_id drugs

Columns

Column Type Description
pim_warning_id string
drug_id int

PIM Warning Categories

CSVTable
pim_warning_id,category_id

00122a49-951c-4a22-80f5-84660d654376,533
001ccc47-d05d-41f5-847e-79743b312514,49
00592e31-3387-48b0-9671-c6e8ef74816e,452
pim_warning_idcategory_id
00122a49-951c-4a22-80f5-84660d654376533
001ccc47-d05d-41f5-847e-79743b31251449
00592e31-3387-48b0-9671-c6e8ef74816e452

Certain PIM warnings are specific to combinations of certain categories of drugs, and this information is represented in the pim_warning_categories table. Each row represents one warning-category relationship.

Relationships

Column Source
pim_warning_id structured_pim_warnings
category_id categories

Columns

Column Type Description
pim_warning_id string
category_id int

Pathways

Pathways

CSVTable
smpdb_id,name,category
SMP00278,Lepirudin Action Pathway,drug_action
SMP00474,Cetuximab Action Pathway,drug_action
SMP00277,Bivalirudin Action Pathway,drug_action
smpdb_idnamecategory
SMP00278Lepirudin Action Pathwaydrug_action
SMP00474Cetuximab Action Pathwaydrug_action
SMP00277Bivalirudin Action Pathwaydrug_action

Metabolic, disease, and biological pathways that the drug is involved in, as identified by the Small Molecule Pathway Database (SMPDB).

Pathways are found in the pathways table.

Columns

Column Type Description
smpdb_id string Small Molecule Pathway Database identifier for this pathway.
name string Pathway name.
category string Pathway category.

Pathway Enzymes

CSVTable
smpdb_id,uniprot_id
SMP00278,P00734
SMP00278,P00748
SMP00278,P02452
smpdb_iduniprot_id
SMP00278P00734
SMP00278P00748
SMP00278P02452

Pathway enzymes are found in the pathway_enzymes table.

Relationships

Column Source
smpdb_id pathways
uniprot_id polypeptides

Columns

Column Type Description
smpdb_id string Small Molecule Pathway Database identifier for this pathway.
uniprot_id string Universal Protein Resource (UniProt) identifiers for proteins involved in this pathway.

Pathway Drugs

CSVTable
smpdb_id,drug_id
SMP00278,1
SMP00278,1022
SMP00278,1373
smpdb_iddrug_id
SMP002781
SMP002781022
SMP002781373

Pathway drugs are found in the pathway_drugs table.

Relationships

Column Source
smpdb_id pathways
drug_id drugs

Columns

Column Type Description
smpdb_id string
drug_id integer

Products

Product information is mainly available in two separate tables. The products table contains product information, while the ingredients table joins drugs and salts to products, along with dosage information.

In addition, more granular route and form information is available using the dosage_routes, dosage_forms, dosage_routes_products and dosage_forms_products tables.

Products

CSVTable
id,labeller_id,name,ndc_product_code,normalized_ndc_product_code,started_marketing_on,ended_marketing_on,dosage_form,strength_key,route,application_number,generic,otc,approved,country,dpd_id,mixture,approved_on,schedule,prescribable_name,ema_product_code,ema_ma_number,standing,standing_updated_on,standing_reason,jurisdiction_marketing_category,branded,prescription,unapproved,vaccine,allergenic,cosmetic,kit,solo,available

87116,1808,Apo-ibuprofen Tab 200mg,,,31-Dec-1984,,Tablet,5c5c61bcc1a2e75020a38927f36c9445,Oral,,1,1,1,Canada,00441643,0,,OTC,Ibuprofen 200 mg Oral Tablet,,,good,,,MARKETED,0,0,0,0,0,0,0,1,1
87120,8997,Lupron Depot,,,31-Dec-1989,,"Injection, powder, for suspension, extended release",55496116e735ee46c28bf0b9589f4319,Intramuscular,,0,0,1,Canada,00836273,0,02-Nov-2012,Prescription,Leuprolide acetate 7.5 mg Injection [Lupron],,,good,,,MARKETED,1,1,0,0,0,0,0,1,1
87154,1808,Apo-tamox Tab 10mg,,,31-Dec-1989,,Tablet,9c52330dbc67996b9644be237fdf53a5,Oral,,1,0,1,Canada,00812404,0,,Prescription,Tamoxifen 10 mg Oral Tablet,,,good,,,MARKETED,0,1,0,0,0,0,0,1,1
idlabeller_idnamendc_product_codenormalized_ndc_product_codestarted_marketing_onended_marketing_ondosage_formstrength_keyrouteapplication_numbergenericotcapprovedcountrydpd_idmixtureapproved_onscheduleprescribable_nameema_product_codeema_ma_numberstandingstanding_updated_onstanding_reasonjurisdiction_marketing_categorybrandedprescriptionunapprovedvaccineallergeniccosmetickitsoloavailable
871161808Apo-ibuprofen Tab 200mg31-Dec-1984Tablet5c5c61bcc1a2e75020a38927f36c9445Oral111Canada004416430OTCIbuprofen 200 mg Oral TabletgoodMARKETED000000011
871208997Lupron Depot31-Dec-1989Injection, powder, for suspension, extended release55496116e735ee46c28bf0b9589f4319Intramuscular001Canada00836273002-Nov-2012PrescriptionLeuprolide acetate 7.5 mg Injection [Lupron]goodMARKETED110000011
871541808Apo-tamox Tab 10mg31-Dec-1989Tablet9c52330dbc67996b9644be237fdf53a5Oral101Canada008124040PrescriptionTamoxifen 10 mg Oral TabletgoodMARKETED010000011

Products are found in the products table.

Relationships

Column Source
labeller_id labellers

Columns

The generic, otc, approved, mixture, branded, prescription, unapproved, vaccine, allergenic, cosmetic, kit, solo, and available are boolean product filter fields, which can be useful in limiting search results or analysis to certain types of products.

Column Type Description
id int
labeller_id int
name string The proprietary name(s) provided by the manufacturer for any commercially available products containing this drug.
ndc_product_code string The National Drug Code (NDC) product code from the FDA National Drug Code directory.
normalized_ndc_product_code string
started_marketing_on date The starting date for market approval.
ended_marketing_on date The ending date for market approval.
dosage_form string The pharmaceutical formulation by which the drug is introduced into the body.
strength_key string A key identifying the ingredients and strengths of this product
route string The path by which the drug or product is taken into the body.
application_number string
generic boolean Whether this product is a generic drug.
otc boolean A list of Over The Counter (OTC) forms of the drug.
approved boolean Indicates whether this drug has been approved by the regulating government.
country string The country where this commercially available drug has been approved.
dpd_id string Drug Product Database (DPD) identification number from the Canadian Drug Product Database. Only present for drugs that are marketed in Canada.
mixture boolean Whether this product is a mixture of multiple active ingredients
approved_on date
schedule string The schedule of this product in its jurisdiction
prescribable_name string
ema_product_code string EMA product code from the European Medicines Agency Database. Only present for products that are authorised by central procedure for marketing in the European Union.
ema_ma_number string EMA marketing authorisation number from the European Medicines Agency Database. Only present for products that are authorised by central procedure for marketing in the European Union.
standing string One of good, discordant, or deprecated. Distinguishes products with up to date ingredient information (good) from products with conflicting information (discordant) or products that have been removed from an active label (deprecated).
standing_updated_on date The date on which the standing was last updated
standing_reason string Explains the non-good standing of the product. One of: ingredient_change, code_duplication, invalid, or removed.
jurisdiction_marketing_category string The marketing category of this product in its jurisdiction
branded boolean Whether this product has a named brand
prescription boolean Whether this product is only available with a prescription
unapproved boolean Whether this product is not approved in its jurisdiction
vaccine boolean Whether this product is a vaccine
allergenic boolean Whether this product is used in allergenic testing
cosmetic boolean Whether this product is a cosmetic, such as sunscreen
kit boolean Whether this product is a kit composed of multiple distinct parts
solo boolean Whether this product has only a single active ingredient
available boolean Whether this product can be sold in its jurisdiction

Ingredients

CSVTable
id,drug_id,salt_id,product_id,strength,strength_number,strength_unit,clinically_relevant

631866,1050,,87116,200 mg,200,mg,1
631870,7,11,87120,7.5 mg,7.5,mg,1
631907,675,,87154,10 mg,10,mg,1
iddrug_idsalt_idproduct_idstrengthstrength_numberstrength_unitclinically_relevant
631866105087116200 mg200mg1
631870711871207.5 mg7.5mg1
6319076758715410 mg10mg1

A list of commercially available products in Canada and the United States that contain the drug.

Ingredients are found in the ingredients table. Supplemental ingredients, active ingredients which do not contribute to the main indication of the product, can be distinguished by their 0 value in the clinically_relevant column.

Relationships

Column Source
drug_id drugs
salt_id salts
product_id products

Columns

Column Type Description
id int
drug_id int
salt_id int
product_id int
strength string Describes the strength of this ingredient in the product.
strength_number string Numerical strength amount of ingredient in the product.
strength_unit string Units of string of of ingredient in the product.
clinically_relevant boolean A flag indicating that this ingredient is clinically relevant to the main indication of a product.

Dosage Forms

CSVTable
id,name,short_name,definition
1,Aerosol,AER,"A product that is packaged under pressure and contains therapeutically active ingredients that are released upon activation of an appropriate valve system; it is intended for topical application to the skin as well as local application into the nose (nasal aerosols), mouth (lingual aerosols), or lungs (inhalation aerosols)."
2,"Aerosol, foam",AER FOAM,"A dosage form containing one or more active ingredients, surfactants, aqueous or nonaqueous liquids, and the propellants; if the propellant is in the internal (discontinuous) phase (i.e., of the oil-in-water type), a stable foam is discharged, and if the propellant is in the external (continuous) phase (i.e., of the water-in-oil type), a spray or a quick-breaking foam is discharged."
3,"Aerosol, metered",AER MET,A pressurized dosage form consisting of metered dose valves which allow for the delivery of a uniform quantity of spray upon each activation.
idnameshort_namedefinition
1AerosolAERA product that is packaged under pressure and contains therapeutically active ingredients that are released upon activation of an appropriate valve system; it is intended for topical application to the skin as well as local application into the nose (nasal aerosols), mouth (lingual aerosols), or lungs (inhalation aerosols).
2Aerosol, foamAER FOAMA dosage form containing one or more active ingredients, surfactants, aqueous or nonaqueous liquids, and the propellants; if the propellant is in the internal (discontinuous) phase (i.e., of the oil-in-water type), a stable foam is discharged, and if the propellant is in the external (continuous) phase (i.e., of the water-in-oil type), a spray or a quick-breaking foam is discharged.
3Aerosol, meteredAER META pressurized dosage form consisting of metered dose valves which allow for the delivery of a uniform quantity of spray upon each activation.

Dosage forms describe the physical forms a drug product can take.

Dosage forms are found in the dosage_forms table.

Columns

Column Type Description
id int
name string
short_name string
definition string

Dosage Forms Products

CSVTable
product_id,dosage_form_id
292,154
293,154
294,154
product_iddosage_form_id
292154
293154
294154

Representation of the many-to-many relationship between products and dosage_forms.

Dosage form products are found in the dosage_forms_products table.

Relationships

Column Source
product_id products
dosage_form_id dosage_forms

Columns

Column Type Description
product_id int Product ID
dosage_form_id int Dosage form ID

Dosage Routes

CSVTable
id,name,short_name,definition,effect_classification
1,Auricular (otic),OTIC,Administration to or by way of the ear.,Topical
2,Buccal,BUCCAL,"Administration directed toward the cheek, generally from within the mouth.",Enteral
3,Conjunctival,CONJUNC,"Administration to the conjunctiva, the delicate membrane that lines the eyelids and covers the exposed surface of the eyeball.",Topical
idnameshort_namedefinitioneffect_classification
1Auricular (otic)OTICAdministration to or by way of the ear.Topical
2BuccalBUCCALAdministration directed toward the cheek, generally from within the mouth.Enteral
3ConjunctivalCONJUNCAdministration to the conjunctiva, the delicate membrane that lines the eyelids and covers the exposed surface of the eyeball.Topical

Dosage routes describe the routes through which a drug product can be administered.

Dosage routes are found in the dosage_routes table.

Columns

Column Type Description
id int
name string
short_name string
definition string
effect_classification string

Dosage Routes Products

CSVTable
product_id,dosage_route_id
292,84
293,84
294,84
product_iddosage_route_id
29284
29384
29484

Representation of the many-to-many relationship between products and dosage_routes.

Dosage routes products are found in the dosage_routes_products table.

Relationships

Column Source
product_id products
dosage_route_id dosage_routes

Columns

Column Type Description
product_id int Product ID
dosage_route_id int Dosage Route ID

Labellers

CSVTable
id,name,url
1808,Apotex Corporation,
8997,Abbvie,
idnameurl
1808Apotex Corporation
8997Abbvie

Labellers describe the manufacturer, repackager, relabeler or the named company that appears on a product label.

Columns

Column Type Description
id int
name string Named manufacturer, repackager, relabeler or labeler
url string Link to labellers website

Products Concepts

Product concepts describe a distinct group of features for one or more products. Product concepts create a vocabulary of drugs, products and brands, offering a hierarchical structure that enables easy navigation and the comparison of products.

About Product Concepts

DrugBank ID Title Level Ingredients? Exact Ingredients? Strength? Route? Form? Brand?
DBPC0017857 Tamoxifen 1 yes no no no no no
DBPC0017859 Tamoxifen 10 mg 2 yes no yes no no no
DBPC0017861 Tamoxifen Oral 2 yes no no yes no no
DBPC0103411 Tamoxifen Tablet 2 yes no no no yes no
DBPC0017858 Tamoxifen citrate 2 yes yes no no no no
DBPC0017863 Tamoxifen 10 mg Oral 3 yes no yes yes no no
DBPC0104223 Tamoxifen 10 mg Tablet 3 yes no yes no yes no
DBPC0103415 Tamoxifen Oral Tablet 3 yes no no yes yes no
DBPC0017860 Tamoxifen citrate 10 mg 3 yes yes yes no no no
DBPC0017862 Tamoxifen citrate Oral 3 yes yes no yes no no
DBPC0103412 Tamoxifen citrate Tablet 3 yes yes no no yes no
DBPC0104225 Tamoxifen 10 mg Oral Tablet 4 yes no yes yes yes no
DBPC0017864 Tamoxifen citrate 10 mg Oral 4 yes yes yes yes no no
DBPC0104224 Tamoxifen citrate 10 mg Tablet 4 yes yes yes no yes no
DBPC0103416 Tamoxifen citrate Oral Tablet 4 yes yes no yes yes no
DBPC0104226 Tamoxifen citrate 10 mg Oral Tablet 5 yes yes yes yes yes no

Product concepts enable you to flexibly represent and query drug products. With them, you can:

  • use a stable vocabulary which abstracts over many equivalent or similar products
  • easily navigate between related products, at varying and specifiable levels of similarity
  • filter products at increasing levels of detail by taking advantage of the hierarchy of product concepts

The basis of product concepts is their many-to-many relationship to products. Each product has many product concepts, each of which match that product in a specific way. Each product concept can be shared between multiple products - if the products are similar enough. Each product concept describes a specific subset of the properties of the products it is matched to. The connection between product and product concept is derived directly from the properties that make up the two objects.

For instance, the US product with the NDC product code 51862-449 has 16 product concepts. These are listed in the table to the right. In this case, the product is not branded, so there are no product concepts with a brand. Each product concept offers a view into the product.

The value of the level property indicates how many fields are set in the product concept. The most general product concept, DBPC0017857 Tamoxifen will be shared between all products which contain Tamoxifen as their sole active ingredient. As the level increases, the product concept becomes more specific, and generally, it will match fewer products. Product concepts are derived from products, so there is a direct correspondance between the properties of the product concept and the properties of the products it is mapped to.

Product concepts can therefore be used as both a filtered version of a specific product (eg. specifying the ingredients and route, but not the form or strength), or as a search filter which can find all products matching a given criteria.

Finally, product concepts are connected in a tree structure. Each level 5 concept is a child of one or more level 4 concepts, which is a child of one or more level 3 concepts, and so on. A child concept adds one single field to its parent concepts. For instance, the level 4 DBPC0103416 Tamoxifen citrate Oral Tablet is a child of the level 3 concept DBPC0103412 Tamoxifen citrate Oral - it adds the form Tablet. It is also a child of the level 3 concept DBPC0103412 Tamoxifen citrate Tablet - to this parent it adds the route Oral.

Products Concepts

CSVTable
id,drugbank_id,title,level,standing,ingredient_key,exact_ingredient_key,strength_key,brand,dosage_form,route,available_in_canada,available_in_us,available_in_eu

123046,DBPC0123046,Leuprolide 22.5 mg Intramuscular,3,0,8f14e45fceea167a5a36dedd4bea2543,,1a073f92414c6a8e2a2ea9d5f6b8ad3d,,,Intramuscular,1,0,0
123052,DBPC0123052,Leuprolide 22.5 mg [Lupron],3,0,8f14e45fceea167a5a36dedd4bea2543,,1a073f92414c6a8e2a2ea9d5f6b8ad3d,Lupron,,,1,0,0
1230258155,DBPC0258155,Tamoxifen 10 mg Oral [Tamone],4,0,8fecb20817b3847419bb3de39a609afe,,2a99d3b5cb68845a33e254eaef91aaa7,Tamone,,Oral,0,0,0

iddrugbank_idtitlelevelstandingingredient_keyexact_ingredient_keystrength_keybranddosage_formrouteavailable_in_canadaavailable_in_usavailable_in_eu
123046DBPC0123046Leuprolide 22.5 mg Intramuscular308f14e45fceea167a5a36dedd4bea25431a073f92414c6a8e2a2ea9d5f6b8ad3dIntramuscular100
123052DBPC0123052Leuprolide 22.5 mg [Lupron]308f14e45fceea167a5a36dedd4bea25431a073f92414c6a8e2a2ea9d5f6b8ad3dLupron100
1230258155DBPC0258155Tamoxifen 10 mg Oral [Tamone]408fecb20817b3847419bb3de39a609afe2a99d3b5cb68845a33e254eaef91aaa7TamoneOral000

Product concepts are found in the product_concepts table.

Columns

Column Type Description
id int
drugbank_id string DrugBank id for the product concept.
title string
level int Level of the product concept in the hierarchy. 0 = root.
standing int Indicates the level of connection this product concept has to products.
ingredient_key string Key representing the drug ingredients of this product concept.
exact_ingredient_key string Key representing the salt ingredients of this product concept.
strength_key string Key representing the strength of ingredients of this product concept.
brand string
dosage_form string
route string
available_in_canada boolean
available_in_us boolean
available_in_eu boolean

Standings

Standing Description
0 active
1 inactive
2 archived

Product Concept Components

CSVTable
product_concept_id,drug_id,salt_id,amount,per,units
123046,7,,22.5,1.0,mg
76850,635,,0.2,2.01,mg
258155,675,,10.0,1.0,mg
product_concept_iddrug_idsalt_idamountperunits
123046722.51.0mg
768506350.22.01mg
25815567510.01.0mg

Product concept components are analogous to product ingredients. They represent drug and salt ingredients, possibly with strength information.

Product concept components are found in the product_concept_components table.

Relationships

Column Source
product_concept_id product_concepts
drug_id drugs
salt_id salts

Columns

Column Type Description
product_concept_id int
drug_id int
salt_id int
amount string Strength amount of this component.
per string Strength amount denominator of this component.
units string Strength units denominator of this component.

Product Concept Products

CSVTable
product_concept_id,product_id
123046,89353
76850,45080
258155,100097
product_concept_idproduct_id
12304689353
7685045080
258155100097

Represents the many-to-many relationship between product concepts and products.

Product concept products are found in the product_concept_products table.

Relationships

Column Source
product_concept_id product_concepts
product_id products

Columns

Column Type Description
product_concept_id int
product_id int

Product Concept RXCUI

CSVTable
product_concept_id,rxcui,title
76850,312615,Prednisone 20 MG Oral Tablet
51453,312845,ropinirole 0.25 MG Oral Tablet
36739,562704,ropinirole 4 MG Oral Tablet
product_concept_idrxcuititle
76850312615Prednisone 20 MG Oral Tablet
51453312845ropinirole 0.25 MG Oral Tablet
36739562704ropinirole 4 MG Oral Tablet

Represents the many-to-many relationship between product concepts and RxNorm concepts.

Product concept RXCUIs are found in the product_concepts_rxcuis table.

Relationships

Column Source
product_concept_id product_concepts

Columns

Column Type Description
product_concept_id int Product Concept ID.
rxcui string RxNorm unique concept identifier.
title string RxNorm concept title.

Product Concept Children

CSVTable
parent_id,child_id
123044,123046
117320,123046
14049,76850
parent_idchild_id
123044123046
117320123046
1404976850

Represents the many-to-many relationship between product concepts. This relationship forms the basis of the product concept hierarchy. A child has many parents. For any parent and child pair, the child has all the same attributes as the parent, with one additional attribute being set. For instance, a child may add route information to the information provided by the parent.

Product concept children are found in the product_concept_children table.

Relationships

Column Source
parent_id product_concepts
child_id product_concepts

Columns

Column Type Description
parent_id int
child_id int

Product Concept Revocations

CSVTable
id,revoked_at,historical_data
184276,16-Feb-2018,"{""name"":""Glycine / L-Alanine / L-Arginine / L-Histidine / L-Isoleucine / L-Leucine / L-Lysine acetate / L-Methionine / L-Phenylalanine / L-Proline / L-Serine / L-Threonine / L-Tryptophan / L-Tyrosine / L-Valine / Magnesium acetate / Phosphoric acid / Potassium acetate / Sodium Chloride Intravenous Injection, solution"",""route"":""Intravenous"",""form"":""Injection, solution"",""rxnorm_ids"":[],""ingredients"":[{""drug"":{""name"":""L-Tryptophan"",""drugbank_id"":""DB00150""}},{""drug"":{""name"":""L-Threonine"",""drugbank_id"":""DB00156""}},{""drug"":{""name"":""L-Alanine"",""drugbank_id"":""DB00160""}},{""drug"":{""name"":""L-Valine"",""drugbank_id"":""DB00161""}},{""drug"":{""name"":""L-Isoleucine"",""drugbank_id"":""DB00167""}},{""drug"":{""name"":""L-Proline"",""drugbank_id"":""DB00172""}},{""drug"":{""name"":""Potassium"",""drugbank_id"":""DB01345""},""exact_ingredient"":{""name"":""Potassium acetate"",""drugbank_id"":""DBSALT001427""}},{""drug"":{""name"":""Magnesium"",""drugbank_id"":""DB01378""},""exact_ingredient"":{""name"":""Magnesium acetate"",""drugbank_id"":""DBSALT001426""}},{""drug"":{""name"":""Sodium Chloride"",""drugbank_id"":""DB09153""}},{""drug"":{""name"":""Phosphoric acid"",""drugbank_id"":""DB09394""}},{""drug"":{""name"":""Glycine"",""drugbank_id"":""DB00145""}},{""drug"":{""name"":""L-Leucine"",""drugbank_id"":""DB00149""}},{""drug"":{""name"":""L-Methionine"",""drugbank_id"":""DB00134""}},{""drug"":{""name"":""L-Tyrosine"",""drugbank_id"":""DB00135""}},{""drug"":{""name"":""L-Arginine"",""drugbank_id"":""DB00125""}},{""drug"":{""name"":""L-Serine"",""drugbank_id"":""DB00133""}},{""drug"":{""name"":""L-Phenylalanine"",""drugbank_id"":""DB00120""}},{""drug"":{""name"":""L-Lysine"",""drugbank_id"":""DB00123""},""exact_ingredient"":{""name"":""L-Lysine acetate"",""drugbank_id"":""DBSALT001763""}},{""drug"":{""name"":""L-Histidine"",""drugbank_id"":""DB00117""}}]}"
idrevoked_athistorical_data
18427616-Feb-2018{"name":"Glycine / L-Alanine / L-Arginine / L-Histidine / L-Isoleucine / L-Leucine / L-Lysine acetate / L-Methionine / L-Phenylalanine / L-Proline / L-Serine / L-Threonine / L-Tryptophan / L-Tyrosine / L-Valine / Magnesium acetate / Phosphoric acid / Potassium acetate / Sodium Chloride Intravenous Injection, solution","route":"Intravenous","form":"Injection, solution","rxnorm_ids":[],"ingredients":[{"drug":{"name":"L-Tryptophan","drugbank_id":"DB00150"}},{"drug":{"name":"L-Threonine","drugbank_id":"DB00156"}},{"drug":{"name":"L-Alanine","drugbank_id":"DB00160"}},{"drug":{"name":"L-Valine","drugbank_id":"DB00161"}},{"drug":{"name":"L-Isoleucine","drugbank_id":"DB00167"}},{"drug":{"name":"L-Proline","drugbank_id":"DB00172"}},{"drug":{"name":"Potassium","drugbank_id":"DB01345"},"exact_ingredient":{"name":"Potassium acetate","drugbank_id":"DBSALT001427"}},{"drug":{"name":"Magnesium","drugbank_id":"DB01378"},"exact_ingredient":{"name":"Magnesium acetate","drugbank_id":"DBSALT001426"}},{"drug":{"name":"Sodium Chloride","drugbank_id":"DB09153"}},{"drug":{"name":"Phosphoric acid","drugbank_id":"DB09394"}},{"drug":{"name":"Glycine","drugbank_id":"DB00145"}},{"drug":{"name":"L-Leucine","drugbank_id":"DB00149"}},{"drug":{"name":"L-Methionine","drugbank_id":"DB00134"}},{"drug":{"name":"L-Tyrosine","drugbank_id":"DB00135"}},{"drug":{"name":"L-Arginine","drugbank_id":"DB00125"}},{"drug":{"name":"L-Serine","drugbank_id":"DB00133"}},{"drug":{"name":"L-Phenylalanine","drugbank_id":"DB00120"}},{"drug":{"name":"L-Lysine","drugbank_id":"DB00123"},"exact_ingredient":{"name":"L-Lysine acetate","drugbank_id":"DBSALT001763"}},{"drug":{"name":"L-Histidine","drugbank_id":"DB00117"}}]}

Occasionally, a Drug or Salt is revoked from DrugBank. When this occurs, any Product Concept which incorporated the now-revoked ingredient must also be revoked. Certain situations in which Drugs or Salts are merged to correct or improve chemical structure information may also require a Product Concept to be revoked. When a Product Concept is revoked a snapshot is stored of its data, which may include ingredients which are also revoked. This rare event is a necessary part of ensuring that Product Concepts are meaningful and consistent.

Product concept revocations inherit the accession numbers from the revoked Product Concept.

Product concept revocations are found in the product_concept_revocations table.

Columns

Column Type Description
id int
revoked_at date The date the product concept was revoked.
historical_data text Text object containing historical data in JSON format for the revocation.

Product Concept Revocation Suggested Replacements

CSVTable
revocation_id,concept_id
184276,3415
184828,21236
revocation_idconcept_id
1842763415
18482821236

Suggested product concept revocations replacements are found in the product_concept_revocation_suggested_replacements table.

This join table offers suggestions of current product concepts which could be used instead of a revoked product concept.

Relationships

Column Source
revocation_id product_concept_revocations
concept_id product_concepts

Columns

Column Type Description
revocation_id int
concept_id int

Reactions

Reactions

CSVTable
id,drug_id,direction,spontaneous,balanced_equation,sequence,reaction_type,activity,major
29,675,>,0,,1,N-demethylation,active,0
31,675,>,0,,1,hydoxylation,unknown,0
32,675,>,0,,1,N-oxidation,unknown,0
iddrug_iddirectionspontaneousbalanced_equationsequencereaction_typeactivitymajor
29675>01N-demethylationactive0
31675>01hydoxylationunknown0
32675>01N-oxidationunknown0

A sequential representation of the metabolic reactions that this drug molecule is involved in. Depending on available information, this may include metabolizing enzymes, reaction type, substrates, products, pharmacological activity of metabolites, and a structural representation of the biochemical reactions.

Reactions are found in the reactions table.

Relationships

Column Source
drug_id drugs

Scholarly references are provided for the reactions represented by the reactions table via the reference tables.

Columns

Column Type Description
id integer
drug_id integer
direction string
spontaneous string
balanced_equation string
sequence integer Reactions are displayed within a numerical sequence.
reaction_type string
activity string
major string

Reactions Elements

CSVTable
id,type,element_type,element_id,reaction_id,stoichiometry,circulating
1613,LeftReactionElement,Drug,47,807,,unknown
1615,LeftReactionElement,Drug,47,808,,unknown
721,LeftReactionElement,Drug,91,361,,unknown
idtypeelement_typeelement_idreaction_idstoichiometrycirculating
1613LeftReactionElementDrug47807unknown
1615LeftReactionElementDrug47808unknown
721LeftReactionElementDrug91361unknown

Reactions elements are found in the reaction_elements table.

The element_type and element_id columns combine to identify the element being referenced in each row. The element_type column indicates whether the element is a Drug or a Metabolite, and the element_id identifies the record in question.

Relationships

Column Source
element_id drugs or metabolites, depending on element_type column.

Columns

Column Type Description
id integer
type integer
element_type integer
element_id integer
reaction_id integer
stoichiometry integer
circulating integer

Reactions Enzymes

CSVTable
id,reaction_id,biodb_id,role,vmax,vmax_unit,km,km_unit,reaction_type
661,361,BE0002638,implied,,,4.0,μM,hydroxylation
496,251,BE0002433,implied,,,,,""
27,11,BE0002793,confirmed,,"",,"",4-hydroxylation
idreaction_idbiodb_idrolevmaxvmax_unitkmkm_unitreaction_type
661361BE0002638implied4.0μMhydroxylation
496251BE0002433implied
2711BE0002793confirmed4-hydroxylation

Reactions enzymes are found in the reaction_enzymes table.

Relationships

Column Source
reaction_id reactions
biodb_id bio_entities

Columns

Column Type Description
id integer
reaction_id integer
biodb_id string
role string
vmax float
vmax_unit string
km float
km_unit string
reaction_type string

Metabolites

CSVTable
id,drugbank_id,name,description,cas_number,activity,moldb_smiles,moldb_formula,moldb_inchi,moldb_inchikey,moldb_average_mass,moldb_mono_mass
963,DBMET00963,Norendoxifen,,,unknown,"CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN)C=C1)C1=CC=CC=C1",C24H25NO2,"InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23-",YCQBLTPGQSYLHD-VHXPQNKSSA-N,359.4608,359.188529049
153,DBMET00153,Ibuprofen glucuronide,,,unknown,"CC(C)CC1=CC=C(C=C1)C(C)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O",C19H26O8,"InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1",ABOLXXZAJIAUGR-JPMMFUSZSA-N,382.4049,382.162767808
154,DBMET00154,2-Hydroxyibuprofen,,,unknown,"CC(C(O)=O)C1=CC=C(CC(C)(C)O)C=C1",C13H18O3,"InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)",UJHKVYPPCJBOSG-UHFFFAOYSA-N,222.2802,222.125594442
iddrugbank_idnamedescriptioncas_numberactivitymoldb_smilesmoldb_formulamoldb_inchimoldb_inchikeymoldb_average_massmoldb_mono_mass
963DBMET00963NorendoxifenunknownCC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN)C=C1)C1=CC=CC=C1C24H25NO2InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23-YCQBLTPGQSYLHD-VHXPQNKSSA-N359.4608359.188529049
153DBMET00153Ibuprofen glucuronideunknownCC(C)CC1=CC=C(C=C1)C(C)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=OC19H26O8InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1ABOLXXZAJIAUGR-JPMMFUSZSA-N382.4049382.162767808
154DBMET001542-HydroxyibuprofenunknownCC(C(O)=O)C1=CC=C(CC(C)(C)O)C=C1C13H18O3InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)UJHKVYPPCJBOSG-UHFFFAOYSA-N222.2802222.125594442

Metabolites are found in the metabolites table.

Columns

Column Type Description
id integer
drugbank_id string
name string
description string
cas_number string
activity string
moldb_smiles string
moldb_formula string
moldb_inchi string IUPAC International Chemical Identifier (InChi) key identfier for the metabolite.
moldb_inchikey string A prediction of the IUPAC International Chemical Identifier (InChI); imported by ChemAxon.
moldb_average_mass string
moldb_mono_mass string

Salts

Salts

CSVTable
id,drug_id,drugbank_id,name,cas,moldb_smiles,moldb_formula,moldb_inchi,moldb_inchikey,moldb_average_mass,moldb_mono_mass
11,7,DBSALT000105,Leuprolide acetate,74381-53-6,CC(O)=O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC,C61H88N16O14,"InChI=1S/C59H84N16O12.C2H4O2/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40;1-2(3)4/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64);1H3,(H,3,4)/t40-,41-,42-,43+,44-,45-,46-,47-,48-;/m0./s1",RGLRXNKKBLIBQS-XNHQSDQCSA-N,1269.4502,1268.666591604
2083,7,DBSALT002051,Leuprolide Mesylate,944347-41-5,,,,,,
1456,10,DBSALT001439,Sermorelin acetate,,,,,,,
iddrug_iddrugbank_idnamecasmoldb_smilesmoldb_formulamoldb_inchimoldb_inchikeymoldb_average_massmoldb_mono_mass
117DBSALT000105Leuprolide acetate74381-53-6CC(O)=O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCCC61H88N16O14InChI=1S/C59H84N16O12.C2H4O2/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40;1-2(3)4/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64);1H3,(H,3,4)/t40-,41-,42-,43+,44-,45-,46-,47-,48-;/m0./s1RGLRXNKKBLIBQS-XNHQSDQCSA-N1269.45021268.666591604
20837DBSALT002051Leuprolide Mesylate944347-41-5
145610DBSALT001439Sermorelin acetate

Available salt forms of the drug. Ions such as hydrochloride, sodium, and sulfate are often added to the drug molecule to increase solubility, dissolution, or absorption.

Salts are found in the salts table.

Relationships

Column Source
drug_id drugs

Columns

Column Type Description
id integer
drug_id integer
drugbank_id string DrugBank identfiers of the available salt form(s).
name string Name of the available salt form(s).
cas string Chemical Abstracts Service (CAS) registry number assigned to the salt form(s) of the drug.
moldb_smiles string The simplified molecular-input line-entry system (SMILES) is a line notation used for describing the structure of chemical species using short ASCII strings; calculated by ChemAxon.
moldb_formula string
moldb_inchi string A prediction of the IUPAC International Chemical Identifier (InChI); imported by ChemAxon.
moldb_inchikey string IUPAC International Chemical Identifier (InChi) key identfier for the available salt form(s).
moldb_average_mass float Average molecular mass: the weighted average of the isotopic masses of the salt.
moldb_mono_mass float The mass of the most abundant isotope of the salt.

Salts Synonyms

CSVTable
id,salt_id,synonym
88,1765,Insulin zinc susp extended recombinant human
94,1765,Insulin zinc susp recombinant human
95,1765,Insulin zinc susp semisynthetic purified human
idsalt_idsynonym
881765Insulin zinc susp extended recombinant human
941765Insulin zinc susp recombinant human
951765Insulin zinc susp semisynthetic purified human

Salts synonyms are found in the salt_synonyms table.

Relationships

Column Source
salt_id salts

Columns

Column Type Description
id integer
salt_id integer
synonym string

Salt Calculated Properties

CSVTable
salt_id,iupac_name,iupac_traditional_name,smiles,logp,average_mass,mono_mass,formula,inchi,inchikey,polar_surface_area,refractivity,polarizability,rotatable_bond_count,acceptor_count,donor_count,pka_strongest_acidic,pka_strongest_basic,physiological_charge,number_of_rings,bioavailability,rule_of_five,ghose_filter,veber_rule,mddr_like_rule,alogps_logp,alogps_logs,alogps_solubility

391,4-[2-(dipropylamino)ethyl]-3H-indol-2-ol hydrochloride,requip hydrochloride,Cl.CCCN(CCC)CCC1=C2CC(O)=NC2=CC=C1,1.11,296.836,296.165541139,C16H25ClN2O,"InChI=1S/C16H24N2O.ClH/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15;/h5-7H,3-4,8-12H2,1-2H3,(H,17,19);1H",XDXHAEQXIBQUEZ-UHFFFAOYSA-N,35.83,82.18,31.32,7,3,1,6.64,10.28,1,2,1,1,1,1,0,3.24,-3.34,1.18e-01 g/l
178,"trihydrogen (2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine 2-hydroxypropane-1,2,3-tricarboxylate",nolvadex,[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,6.35,563.6381,563.251917165,C32H37NO8,"InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;",FQZYTYWMLGAPFJ-OQKDUQJOSA-N,12.47,128.43,44.23,13,2,0,,8.76,1,3,0,0,0,0,1,5.93,-5.56,1.02e-03 g/l
875,"bis([(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl]methanol); sulfuric acid",bis(abacavir); sulfuric acid,OS(O)(=O)=O.NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1.NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1,0.39,670.743,670.275797698,C28H38N12O6S,"InChI=1S/2C14H18N6O.H2O4S/c2*15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5(2,3)4/h2*1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t2*8-,10+;/m11./s1",WMHSRBZIJNQHKT-FFKFEZPRSA-N,101.88,82.62,30.43,8,6,3,15.41,2.19,0,8,1,0,0,0,1,0.61,-2.37,1.21e+00 g/l
salt_idiupac_nameiupac_traditional_namesmileslogpaverage_massmono_massformulainchiinchikeypolar_surface_arearefractivitypolarizabilityrotatable_bond_countacceptor_countdonor_countpka_strongest_acidicpka_strongest_basicphysiological_chargenumber_of_ringsbioavailabilityrule_of_fiveghose_filterveber_rulemddr_like_rulealogps_logpalogps_logsalogps_solubility
3914-[2-(dipropylamino)ethyl]-3H-indol-2-ol hydrochloriderequip hydrochlorideCl.CCCN(CCC)CCC1=C2CC(O)=NC2=CC=C11.11296.836296.165541139C16H25ClN2OInChI=1S/C16H24N2O.ClH/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15;/h5-7H,3-4,8-12H2,1-2H3,(H,17,19);1HXDXHAEQXIBQUEZ-UHFFFAOYSA-N35.8382.1831.327316.6410.2812111103.24-3.341.18e-01 g/l
178trihydrogen (2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine 2-hydroxypropane-1,2,3-tricarboxylatenolvadex[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C16.35563.6381563.251917165C32H37NO8InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;FQZYTYWMLGAPFJ-OQKDUQJOSA-N12.47128.4344.2313208.7613000015.93-5.561.02e-03 g/l
875bis([(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl]methanol); sulfuric acidbis(abacavir); sulfuric acidOS(O)(=O)=O.NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1.NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N10.39670.743670.275797698C28H38N12O6SInChI=1S/2C14H18N6O.H2O4S/c2*15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5(2,3)4/h2*1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t2*8-,10+;/m11./s1WMHSRBZIJNQHKT-FFKFEZPRSA-N101.8882.6230.4386315.412.1908100010.61-2.371.21e+00 g/l

Salt properties that have been predicted by ChemAxon or ALOGPS based on the inputed chemical structure.

Salt calculated properties are found in the salt_calculated_properties table.

Relationships

Column Source
salt_id salts

Columns

Column Type Description
salt_id int
iupac_name string The predicted International Union of Pure and Applied Chemistry (IUPAC) nomenclature for the structure; predicted by ChemAxon.
iupac_traditional_name string The non-systematic (or common) name for the molecule, which is not recognized by any formal nomenclature system; imported from ChemAxon.
smiles string The simplified molecular-input line-entry system (SMILES) is a line notation used for describing the structure of chemical species using short ASCII strings; calculated by ChemAxon.
logp string The predicted partition coefficient (LogP) based on the ratio of solubility of the molecule in 1-octanol compared to water; predicted by ALOGPS.
average_mass string Average molecular mass: the weighted average of the isotopic masses of the salt.
mono_mass string The mass of the most abundant isotope of the salt.
formula string Indicates the simple numbers of each type of atom within the molecule; calculated by ChemAxon.
inchi string A prediction of the IUPAC International Chemical Identifier (InChI); imported by ChemAxon.
inchikey string IUPAC International Chemical Identifier (InChi) key identfier for the available salt form(s).
polar_surface_area string A descriptor, based on the polarized atoms of the molecule, that allows estimation of transport properties and of the passive molecular transport through membranes of the drug; predicted by ChemAxon.
refractivity string The predicted molar refractivity of the molecule, which is strongly related to the volume of the molecules and to London dispersive forces that play crucial part in drug-receptor interactions; predicted by ChemAxon.
polarizability string The predicted relative tendency of the electron cloud (charge distribution) of the molecule to be distorted by an external electric field; polarizability values predicted by ChemAxon.
rotatable_bond_count string The predicted number of rotatable bonds in the molecule; predicted by ChemAxon. Unsaturated bonds, and single bonds connected to hydrogens or terminal atoms, single bonds of amides, sulphonamides and those connecting two hindered aromatic rings (having at least three ortho substituents) are considered non-rotatable.
acceptor_count string A calculation of the sum of the hydrogen bond acceptor atoms. An acceptor atom always has a lone electron pair/lone electron pairs that is capable of establishing a H bond. Predicted by ChemAxon.
donor_count string A calculation of the sum of the atoms in the molecule which have hydrogen bond donor property. Predicted by ChemAxon.
pka_strongest_acidic string The strongest acidic pka value of the molecule; predicted by ChemAxon.
pka_strongest_basic string The strongest basic pka value of the molecule; predicted by ChemAxon.
physiological_charge string Charge of the molecule at physiological pH; predicted by ChemAxon.
number_of_rings string A calculation of the number of rings in the molecule; predicted by ChemAxon.
bioavailability string Fraction of administered dose that is predicted to reach the systemic circulation; predicted by ChemAxon.
rule_of_five string A reflection of the absorption or permeation of a molecule; considered “yes” when the molecular weight is under 500 g/mol, the value of logP is lower than 5, and the molecule has utmost 5 H-donor and 10 H-acceptor atoms; predicted by ChemAxon.
ghose_filter string A filter that defines drug-likeness constraints as follows: calculated log P is between -0.4 and 5.6, molecular weight is between 160 and 480, molar refractivity is between 40 and 130, and the total number of atoms is between 20 and 70. Imported from ChemAxon.
veber_rule string Indicates compliance of drug-like characteristics and its bioavailability based mainly on number of rotatable bonds and polar surface; calculated by ChemAxon.
mddr_like_rule string Indicates compliance of drug-like characteristics based on number of rings, rigid bonds and rotatable bonds; calculated by ChemAxon.
alogps_logp string The predicted partition coefficient (LogP) based on the ratio of solubility of the molecule in 1-octanol compared to water; predicted by ALOGPS.
alogps_logs string The predicted solubility (LogS) of the molecule; predicted by ALOGPS.
alogps_solubility string The predicted aqueous solubility of the molecule, provided in mg/mL; predicted by ALOGPS.

Targets / Enzymes / Carriers / Transporters

Protein targets of drug action, enzymes that are inhibited/induced or involved in metabolism, and carrier or transporter proteins involved in movement of the drug across biological membranes.

Bonds

CSVTable
id,type,drug_id,biodb_id,pdb_id,position,pharmacological_action,antagonist,agonist,substrate,inhibitor,inducer,other_action,inducer_strength,inhibitor_strength,induction_clinically_sig,inhibition_clinically_sig
1,TargetBond,1,BE0000048,,1,yes,0,0,0,1,0,,,unknown,0,0
2,TargetBond,2,BE0000767,,1,yes,0,0,0,0,0,binder,,,0,0
8430,TargetBond,2,BE0000901,,2,unknown,0,0,0,0,0,binder,,,0,0
idtypedrug_idbiodb_idpdb_idpositionpharmacological_actionantagonistagonistsubstrateinhibitorinducerother_actioninducer_strengthinhibitor_strengthinduction_clinically_siginhibition_clinically_sig
1TargetBond1BE00000481yes00010unknown00
2TargetBond2BE00007671yes00000binder00
8430TargetBond2BE00009012unknown00000binder00

The binding relationship between drugs and targets/enzymes/carriers/transporters is represented in the bonds table.

Relationships

Column Source
drug_id drugs
biodb_id bio_entities

Scholarly references are provided for the bonds represented by the bonds table via the reference tables.

Columns

Column Type Description
id integer
type string
drug_id integer
biodb_id string
pdb_id string
position integer
pharmacological_action string Whether the pharmacological action of the drug is due to this taget interaction.
antagonist string
agonist string
substrate string
inhibitor string
inducer string
other_action string
inducer_strength string Whether the strength of enzyme induction is strong or unknown. Only applies to enzymes.
inhibitor_strength string Whether the strength of enzyme inhibition is strong, moderate, or unknown. Only applies to enzymes.
induction_clinically_sig string
inhibition_clinically_sig string

Polypeptides

CSVTable
uniprot_id,name,uniprot_name,gene_name,organism_id,molecular_weight,theoretical_pi,general_function,specific_function,signal_regions,transmembrane_regions,pdb_ids,genbank_gene_id,genbank_protein_id,genecard_id,locus,genatlas_id,hgnc_id,meta_cyc_id,ncbi_sequence_ids,tissue_specificity,cofactor,subunit,cellular_location,amino_acid_sequence,gene_sequence

P23219,Prostaglandin G/H synthase 1,PGH1_HUMAN,PTGS1,154,68685.82,7.39,Prostaglandin-endoperoxide synthase activity,"Converts arachidonate to prostaglandin H2 (PGH2), a committed step in prostanoid synthesis. Involved in the constitutive production of prostanoids in particular in the stomach and platelets. In gastric epithelial cells, it is a key step in the generation of prostaglandins, such as prostaglandin E2 (PGE2), which plays an important role in cytoprotection. In platelets, it is involved in the generation of thromboxane A2 (TXA2), which promotes platelet activation and aggregation, vasoconstriction and proliferation of vascular smooth muscle cells.",1-23,"","",M31822,387018,,9q32-q33.3,PTGS1,HGNC:9604,,,,,,Microsome membrane,">lcl|BSEQ0036935|Prostaglandin G/H synthase 1 MSRSLLLWFLLFLLLLPPLPVLLADPGAPTPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPGLWTWLRNSLRPSPSFTHFLLTHGRWFWEFVNATFIREMLMRLVLTVRSNLIPSPPTYNSAHDYISWESFSNVSYYTRILPSVPKDCPTPMGTKGKKQLPDAQLLARRFLLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQVLDGEMYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATLWLREHNRVCDLLKAEHPTWGDEQLFQTTRLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGVQFQYRNRIAMEFNHLYHWHPLMPDSFKVGSQEYSYEQFLFNTSMLVDYGVEALVDAFSRQIAGRIGGGRNMDHHILHVAVDVIRESREMRLQPFNEYRKRFGMKPYTSFQELVGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEIGAPFSLKGLLGNPICSPEYWKPSTFGGEVGFNIVKTATLKKLVCLNTKTCPYVSFRVPDASQDDGPAVERPSTEL",">lcl|BSEQ0021254|Prostaglandin G/H synthase 1 (PTGS1) ATGAGCCGGAGTCTCTTGCTCTGGTTCTTGCTGTTCCTGCTCCTGCTCCCGCCGCTCCCCGTCCTGCTCGCGGACCCAGGGGCGCCCACGCCAGTGAATCCCTGTTGTTACTATCCATGCCAGCACCAGGGCATCTGTGTCCGCTTCGGCCTTGACCGCTACCAGTGTGACTGCACCCGCACGGGCTATTCCGGCCCCAACTGCACCATCCCTGGCCTGTGGACCTGGCTCCGGAATTCACTGCGGCCCAGCCCCTCTTTCACCCACTTCCTGCTCACTCACGGGCGCTGGTTCTGGGAGTTTGTCAATGCCACCTTCATCCGAGAGATGCTCATGCGCCTGGTACTCACAGTGCGCTCCAACCTTATCCCCAGTCCCCCCACCTACAACTCAGCACATGACTACATCAGCTGGGAGTCTTTCTCCAACGTGAGCTATTACACTCGTATTCTGCCCTCTGTGCCTAAAGATTGCCCCACACCCATGGGAACCAAAGGGAAGAAGCAGTTGCCAGATGCCCAGCTCCTGGCCCGCCGCTTCCTGCTCAGGAGGAAGTTCATACCTGACCCCCAAGGCACCAACCTCATGTTTGCCTTCTTTGCACAACACTTCACCCACCAGTTCTTCAAAACTTCTGGCAAGATGGGTCCTGGCTTCACCAAGGCCTTGGGCCATGGGGTAGACCTCGGCCACATTTATGGAGACAATCTGGAGCGTCAGTATCAACTGCGGCTCTTTAAGGATGGGAAACTCAAGTACCAGGTGCTGGATGGAGAAATGTACCCGCCCTCGGTAGAAGAGGCGCCTGTGTTGATGCACTACCCCCGAGGCATCCCGCCCCAGAGCCAGATGGCTGTGGGCCAGGAGGTGTTTGGGCTGCTTCCTGGGCTCATGCTGTATGCCACGCTCTGGCTACGTGAGCACAACCGTGTGTGTGACCTGCTGAAGGCTGAGCACCCCACCTGGGGCGATGAGCAGCTTTTCCAGACGACCCGCCTCATCCTCATAGGGGAGACCATCAAGATTGTCATCGAGGAGTACGTGCAGCAGCTGAGTGGCTATTTCCTGCAGCTGAAATTTGACCCAGAGCTGCTGTTCGGTGTCCAGTTCCAATACCGCAACCGCATTGCCATGGAGTTCAACCATCTCTACCACTGGCACCCCCTCATGCCTGACTCCTTCAAGGTGGGCTCCCAGGAGTACAGCTACGAGCAGTTCTTGTTCAACACCTCCATGTTGGTGGACTATGGGGTTGAGGCCCTGGTGGATGCCTTCTCTCGCCAGATTGCTGGCCGGATCGGTGGGGGCAGGAACATGGACCACCACATCCTGCATGTGGCTGTGGATGTCATCAGGGAGTCTCGGGAGATGCGGCTGCAGCCCTTCAATGAGTACCGCAAGAGGTTTGGCATGAAACCCTACACCTCCTTCCAGGAGCTCGTAGGAGAGAAGGAGATGGCAGCAGAGTTGGAGGAATTGTATGGAGACATTGATGCGTTGGAGTTCTACCCTGGACTGCTTCTTGAAAAGTGCCATCCAAACTCTATCTTTGGGGAGAGTATGATAGAGATTGGGGCTCCCTTTTCCCTCAAGGGTCTCCTAGGGAATCCCATCTGTTCTCCGGAGTACTGGAAGCCGAGCACATTTGGCGGCGAGGTGGGCTTTAACATTGTCAAGACGGCCACACTGAAGAAGCTGGTCTGCCTCAACACCAAGACCTGTCCCTACGTTTCCTTCCGTGTGCCGGATGCCAGTCAGGATGATGGGCCTGCTGTGGAGCGACCATCCACAGAGCTCTGA"

uniprot_idnameuniprot_namegene_nameorganism_idmolecular_weighttheoretical_pigeneral_functionspecific_functionsignal_regionstransmembrane_regionspdb_idsgenbank_gene_idgenbank_protein_idgenecard_idlocusgenatlas_idhgnc_idmeta_cyc_idncbi_sequence_idstissue_specificitycofactorsubunitcellular_locationamino_acid_sequencegene_sequence
P23219Prostaglandin G/H synthase 1PGH1_HUMANPTGS115468685.827.39Prostaglandin-endoperoxide synthase activityConverts arachidonate to prostaglandin H2 (PGH2), a committed step in prostanoid synthesis. Involved in the constitutive production of prostanoids in particular in the stomach and platelets. In gastric epithelial cells, it is a key step in the generation of prostaglandins, such as prostaglandin E2 (PGE2), which plays an important role in cytoprotection. In platelets, it is involved in the generation of thromboxane A2 (TXA2), which promotes platelet activation and aggregation, vasoconstriction and proliferation of vascular smooth muscle cells.1-23M318223870189q32-q33.3PTGS1HGNC:9604Microsome membrane>lcl|BSEQ0036935|Prostaglandin G/H synthase 1 MSRSLLLWFLLFLLLLPPLPVLLADPGAPTPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPGLWTWLRNSLRPSPSFTHFLLTHGRWFWEFVNATFIREMLMRLVLTVRSNLIPSPPTYNSAHDYISWESFSNVSYYTRILPSVPKDCPTPMGTKGKKQLPDAQLLARRFLLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQVLDGEMYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATLWLREHNRVCDLLKAEHPTWGDEQLFQTTRLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGVQFQYRNRIAMEFNHLYHWHPLMPDSFKVGSQEYSYEQFLFNTSMLVDYGVEALVDAFSRQIAGRIGGGRNMDHHILHVAVDVIRESREMRLQPFNEYRKRFGMKPYTSFQELVGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEIGAPFSLKGLLGNPICSPEYWKPSTFGGEVGFNIVKTATLKKLVCLNTKTCPYVSFRVPDASQDDGPAVERPSTEL>lcl|BSEQ0021254|Prostaglandin G/H synthase 1 (PTGS1) ATGAGCCGGAGTCTCTTGCTCTGGTTCTTGCTGTTCCTGCTCCTGCTCCCGCCGCTCCCCGTCCTGCTCGCGGACCCAGGGGCGCCCACGCCAGTGAATCCCTGTTGTTACTATCCATGCCAGCACCAGGGCATCTGTGTCCGCTTCGGCCTTGACCGCTACCAGTGTGACTGCACCCGCACGGGCTATTCCGGCCCCAACTGCACCATCCCTGGCCTGTGGACCTGGCTCCGGAATTCACTGCGGCCCAGCCCCTCTTTCACCCACTTCCTGCTCACTCACGGGCGCTGGTTCTGGGAGTTTGTCAATGCCACCTTCATCCGAGAGATGCTCATGCGCCTGGTACTCACAGTGCGCTCCAACCTTATCCCCAGTCCCCCCACCTACAACTCAGCACATGACTACATCAGCTGGGAGTCTTTCTCCAACGTGAGCTATTACACTCGTATTCTGCCCTCTGTGCCTAAAGATTGCCCCACACCCATGGGAACCAAAGGGAAGAAGCAGTTGCCAGATGCCCAGCTCCTGGCCCGCCGCTTCCTGCTCAGGAGGAAGTTCATACCTGACCCCCAAGGCACCAACCTCATGTTTGCCTTCTTTGCACAACACTTCACCCACCAGTTCTTCAAAACTTCTGGCAAGATGGGTCCTGGCTTCACCAAGGCCTTGGGCCATGGGGTAGACCTCGGCCACATTTATGGAGACAATCTGGAGCGTCAGTATCAACTGCGGCTCTTTAAGGATGGGAAACTCAAGTACCAGGTGCTGGATGGAGAAATGTACCCGCCCTCGGTAGAAGAGGCGCCTGTGTTGATGCACTACCCCCGAGGCATCCCGCCCCAGAGCCAGATGGCTGTGGGCCAGGAGGTGTTTGGGCTGCTTCCTGGGCTCATGCTGTATGCCACGCTCTGGCTACGTGAGCACAACCGTGTGTGTGACCTGCTGAAGGCTGAGCACCCCACCTGGGGCGATGAGCAGCTTTTCCAGACGACCCGCCTCATCCTCATAGGGGAGACCATCAAGATTGTCATCGAGGAGTACGTGCAGCAGCTGAGTGGCTATTTCCTGCAGCTGAAATTTGACCCAGAGCTGCTGTTCGGTGTCCAGTTCCAATACCGCAACCGCATTGCCATGGAGTTCAACCATCTCTACCACTGGCACCCCCTCATGCCTGACTCCTTCAAGGTGGGCTCCCAGGAGTACAGCTACGAGCAGTTCTTGTTCAACACCTCCATGTTGGTGGACTATGGGGTTGAGGCCCTGGTGGATGCCTTCTCTCGCCAGATTGCTGGCCGGATCGGTGGGGGCAGGAACATGGACCACCACATCCTGCATGTGGCTGTGGATGTCATCAGGGAGTCTCGGGAGATGCGGCTGCAGCCCTTCAATGAGTACCGCAAGAGGTTTGGCATGAAACCCTACACCTCCTTCCAGGAGCTCGTAGGAGAGAAGGAGATGGCAGCAGAGTTGGAGGAATTGTATGGAGACATTGATGCGTTGGAGTTCTACCCTGGACTGCTTCTTGAAAAGTGCCATCCAAACTCTATCTTTGGGGAGAGTATGATAGAGATTGGGGCTCCCTTTTCCCTCAAGGGTCTCCTAGGGAATCCCATCTGTTCTCCGGAGTACTGGAAGCCGAGCACATTTGGCGGCGAGGTGGGCTTTAACATTGTCAAGACGGCCACACTGAAGAAGCTGGTCTGCCTCAACACCAAGACCTGTCCCTACGTTTCCTTCCGTGTGCCGGATGCCAGTCAGGATGATGGGCCTGCTGTGGAGCGACCATCCACAGAGCTCTGA

Descriptions of identified polypeptide targets, enzymes, carriers, or transporters.

Polypeptide information is represented in the polypeptides table.

Relationships

Column Source
organism_id organisms

Columns

Column Type Description
uniprot_id string Universal Protein Resource (UniProt) identifier.
name string
uniprot_name string Universal Protein Resource (UniProt) name.
gene_name string The short name commonly associated with the associated gene. Eg. PTGS1.
organism_id int The organism in which this polypeptide functions.
molecular_weight decimal The molecular weight of the polypeptide.
theoretical_pi decimal Theoretical isoelectric point.
general_function text General summary of the physiological function of the polypeptide.
specific_function text A more specific description of the polypeptide’s physiological function within the cell.
signal_regions text Location of any signal peptides within the polypeptide sequence.
transmembrane_regions text Areas of the polypeptide sequence that span a biological membrane.
pdb_ids text The Protein Data Bank (PDB) identifier.
genbank_gene_id string The GenBank gene identifier.
genbank_protein_id string The GenBank protein identifier.
genecard_id string The GeneCards identifier.
locus string The specific chromosomal location or position of the gene’s sequence on a chromosome.
genatlas_id string The GenAtlas identifier.
hgnc_id string The HUGO Gene Nomenclature Committee (HGNC) identifier.
meta_cyc_id string The MetaCyc identifier.
ncbi_sequence_ids string The NCBI Sequence identifier.
tissue_specificity string Information on the expression of a gene at the mRNA or protein level in cells or in tissues of multicellular organisms; associated with the UniProt identifier.
cofactor text The cofactors involved in polypeptide function.
subunit text
cellular_location string The cellular location of the polypeptide.
amino_acid_sequence text The amino acid sequence of the polypeptide.
gene_sequence text The sequence of the associated gene.

Bio-Entities

CSVTable
biodb_id,name,kind,organism
BE0000048,Prothrombin,protein,Human
BE0000767,Epidermal growth factor receptor,protein,Human
BE0000901,Low affinity immunoglobulin gamma Fc region receptor III-B,protein,Human
biodb_idnamekindorganism
BE0000048ProthrombinproteinHuman
BE0000767Epidermal growth factor receptorproteinHuman
BE0000901Low affinity immunoglobulin gamma Fc region receptor III-BproteinHuman

Bio-entity information is represented in the bio_entities table.

Columns

Column Type Description
biodb_id string
name string Bio entity name
kind string
organism string Organism that the protein comes from.

Bio-Entity Components

CSVTable
biodb_id,component_type,component_id
BE0000048,Polypeptide,P00734
BE0000767,Polypeptide,P00533
BE0000901,Polypeptide,O75015
biodb_idcomponent_typecomponent_id
BE0000048PolypeptideP00734
BE0000767PolypeptideP00533
BE0000901PolypeptideO75015

The specific components of each bio-entity are listed in the bio_entity_components table.

Relationships

Column Source
biodb_id bio_entities

Columns

Column Type Description
biodb_id string
component_type string
component_id string

Clinical Trials

Clinical Trials

CSVTable
identifier,title,official_title,status,purpose,expanded_access,why_stopped,why_stopped_category_id,start_date,end_date,end_date_kind

NCT00000865,The Safety and Effects of 1592U89 Used Alone or in Combination With Other Anti-HIV Drugs in HIV-Infected Infants and Children,A Phase I Safety and Pharmacokinetic Study of 1592U89 Alone and In Combination With Other Antiretroviral Agents in Infants and Children With HIV Infection,completed,treatment,1,,,,01-Apr-1998,actual
NCT00000924,A Study to Compare Two Different Anti-HIV Drug Regimens,"A Phase II Randomized, Multicenter Protocol Evaluating Two Antiretroviral Regimens Containing Combinations of Protease Inhibitors, NRTIs, and an NNRTI",completed,treatment,1,,,,01-Jun-2001,actual
NCT00000913,A Study to Compare Two Anti-HIV Combination Therapies Each Containing Saquinavir in HIV-Positive Children,A Randomized Trial of Two Saquinavir-Containing Combination Treatment Regimens in Children With HIV Infection,completed,treatment,1,,,,01-Apr-2001,actual
NCT00002141,A Phase I Trial to Evaluate the Safety and Pharmacokinetics of 1592U89,A Phase I Trial to Evaluate the Safety and Pharmacokinetics of 1592U89,completed,treatment,1,,,01-Jul-1994,,

identifiertitleofficial_titlestatuspurposeexpanded_accesswhy_stoppedwhy_stopped_category_idstart_dateend_dateend_date_kind
NCT00000865The Safety and Effects of 1592U89 Used Alone or in Combination With Other Anti-HIV Drugs in HIV-Infected Infants and ChildrenA Phase I Safety and Pharmacokinetic Study of 1592U89 Alone and In Combination With Other Antiretroviral Agents in Infants and Children With HIV Infectioncompletedtreatment101-Apr-1998actual
NCT00000924A Study to Compare Two Different Anti-HIV Drug RegimensA Phase II Randomized, Multicenter Protocol Evaluating Two Antiretroviral Regimens Containing Combinations of Protease Inhibitors, NRTIs, and an NNRTIcompletedtreatment101-Jun-2001actual
NCT00000913A Study to Compare Two Anti-HIV Combination Therapies Each Containing Saquinavir in HIV-Positive ChildrenA Randomized Trial of Two Saquinavir-Containing Combination Treatment Regimens in Children With HIV Infectioncompletedtreatment101-Apr-2001actual
NCT00002141A Phase I Trial to Evaluate the Safety and Pharmacokinetics of 1592U89A Phase I Trial to Evaluate the Safety and Pharmacokinetics of 1592U89completedtreatment101-Jul-1994

Clinical trial information is found in the clinical_trials table.

Columns

Column Type Description
identifier string clinicaltrials.gov identifier.
title string Clinical Trial title, usually similar to the official title but less detailed.
official_title string Official clinicaltrials.gov title.
status string Denotes the stage/progress of the trial.
purpose string Denotes the goal of the trial,eg: treatment.
expanded_access boolean
why_stopped string
why_stopped_category_id int The ID of the Why Stopped category in the associated clinical-trial-why-stopped-categories table with the clinical trial’s reason for termination.
start_date date When the trial started or will start.
end_date date When the trial ended or is expected to end.
end_date_kind string

Relationships

Column Source
why_stopped_category_id clinical_trial_why_stopped_categories

Clinical Trial Phases

CSVTable
trial_id,phase
NCT00000913,2
NCT00002141,1
NCT00000924,2
NCT00000865,1
trial_idphase
NCT000009132
NCT000021411
NCT000009242
NCT000008651

Clinical trial phases are found in the clinical_trial_phases table.

Relationships

Column Source
trial_id clinical_trials

Columns

Column Type Description
trial_id string
phase string

Clinical Trial Why Stopped Categories

CSVTable
id,category,definition,safety_efficacy_concern

1,Business Decision,"The trial has been terminated due to strategic decisions, administrative reasons, sponsor, or company decision.",0
6,Change in Medical/Clinical Practices,The drug(s) of interest might not be suitable to the disease that they were trying to treat due to changes in medical or clinical practices.,0
11,Competing Studies,The study drug(s) are having worse/futile results in similar competing trials.,0

idcategorydefinitionsafety_efficacy_concern
1Business DecisionThe trial has been terminated due to strategic decisions, administrative reasons, sponsor, or company decision.0
6Change in Medical/Clinical PracticesThe drug(s) of interest might not be suitable to the disease that they were trying to treat due to changes in medical or clinical practices.0
11Competing StudiesThe study drug(s) are having worse/futile results in similar competing trials.0

Clinical Trial Why Stopped Categories table stores categories for reasons why a clinical trial was stopped.

Columns

Column Type Description
id int Unique identifier for the category.
category string Name of the category.
definition text Definition of the category.
safety_efficacy_concern boolean Flag indicating if the category is related to safety or efficacy concern.

Clinical Trial Bio Entity Mentions

CSVTable
id,trial_id,biodb_id,label
10718,NCT00001533,BE0010202,protein
2098,NCT00028834,BE0010103,protein
723,NCT00053950,BE0003380,gene
2248,NCT00004022,BE0010202,gene
idtrial_idbiodb_idlabel
10718NCT00001533BE0010202protein
2098NCT00028834BE0010103protein
723NCT00053950BE0003380gene
2248NCT00004022BE0010202gene

The clinical_trial_bio_entity_mentions table contains all the bio-entities that were mentioned in a specific clinical trial. Bio-entities in DrugBank describe biological entities that may relate to drugs. Bioentities can be proteins (peptides/polypeptides), protein groups, small molecules, nucleotides, or groupings.

Relationships

Column Source
trial_id clinical_trials
biodb_id bio_entities

Columns

Column Type Description
id integer Unique identifier for the bio-entity mention.
trial_id string clinicaltrials.gov identifier.
biodb_id string Identifier for the associated bio-entity.
label string The type of biological entity.

Clinical Trial Bio Entity Mention Strings

CSVTable
id,mention_id,string,section
20593,10718,CD3,description
20598,10723,CD8,description
14473,7838,interleukin-2 receptor,description
16763,8558,HIV reverse transcriptase,description
idmention_idstringsection
2059310718CD3description
2059810723CD8description
144737838interleukin-2 receptordescription
167638558HIV reverse transcriptasedescription

The clinical_trial_bio_entity_mention_strings table contains the strings that were used to map the bio-entities to clinical trials in the clinical_trial_bio_entity_mentionstable.

Relationships

Column Source
mention_id clinical_trial_bio_entity_mentions

Columns

Column Type Description
id integer Unique identifier for the bio-entity mention string.
mention_id integer Identifier for the associated bio-entity mention.
string string String containing the text that was mapped to a bio-entity.
section string Section of the Clinical Trial data where the string was found.

Clinical Trial Countries

CSVTable
trial_id,country
NCT00000913,Puerto Rico
NCT00000913,United States
NCT00002141,United States
NCT00000924,Puerto Rico
trial_idcountry
NCT00000913Puerto Rico
NCT00000913United States
NCT00002141United States
NCT00000924Puerto Rico

Clinical trial countries are found in the clinical_trial_countries table.

Relationships

Column Source
trial_id clinical_trials

Columns

Column Type Description
trial_id string
country string

Clinical Trial Ids

CSVTable
id,trial_id,identifier,kind
0,NCT00000913,NCT00000913,primary
1,NCT00000913,Reverse Transcriptase Inhibitors,obsolete
2,NCT00002141,NCT00002141,primary
3,NCT00000924,NCT00000924,primary
idtrial_ididentifierkind
0NCT00000913NCT00000913primary
1NCT00000913Reverse Transcriptase Inhibitorsobsolete
2NCT00002141NCT00002141primary
3NCT00000924NCT00000924primary

Clinical trial ids are found in the clinical_trial_ids table.

Relationships

Column Source
trial_id clinical_trials

Columns

Column Type Description
id integer Row identifier.
trial_id string
identifer string
kind string

kind can be one of the following values:

  • primary
  • obsolete
  • org_study_id
  • external

Clinical Trial Arm Groups

CSVTable
id,trial_id,kind,label,description
935e1722-3249-4184-88dd-99f04b65a10f,NCT00003857,active_comparator,Observation +/- tamoxifen for 5 years,Observation +/- tamoxifen 20 mg per day for 5 years
03afd4e3-9155-475f-bdc8-7521c2186af7,NCT00003857,experimental,Radiation therapy +/- tamoxifen for 5 years,Radiation therapy to the whole breast +/- tamoxifen 20 mg per day for 5 years
1998a1b8-8908-4ea6-94fa-a7220584fd81,NCT00002529,experimental,AC followed by toremifene,AC for 4 cycles followed by toremifene to 5 years from randomization.
9c6bba36-ea30-4906-b024-4871d0547c44,NCT00002529,experimental,Toremifene alone,Toremifene alone for 5 years.
idtrial_idkindlabeldescription
935e1722-3249-4184-88dd-99f04b65a10fNCT00003857active_comparatorObservation +/- tamoxifen for 5 yearsObservation +/- tamoxifen 20 mg per day for 5 years
03afd4e3-9155-475f-bdc8-7521c2186af7NCT00003857experimentalRadiation therapy +/- tamoxifen for 5 yearsRadiation therapy to the whole breast +/- tamoxifen 20 mg per day for 5 years
1998a1b8-8908-4ea6-94fa-a7220584fd81NCT00002529experimentalAC followed by toremifeneAC for 4 cycles followed by toremifene to 5 years from randomization.
9c6bba36-ea30-4906-b024-4871d0547c44NCT00002529experimentalToremifene aloneToremifene alone for 5 years.

Clinical trial arm groups are found in the clinical_trial_arm_groups table.

Relationships

Column Source
trial_id clinical_trials

Columns

Column Type Description
id string Row identifier.
trial_id string
kind string Kind denotes what role this group has in the study design, for instance, a group can be the control, the experimental group, or the active comparator group.
label string A short name that identifies the arm group.
description text Description of the group or the interventions applied to the participants in this arm group.

Clinical Trial Conditions

CSVTable
trial_id,condition_id
NCT00000913,4613
NCT00002141,4613
NCT00000924,4613
NCT00000865,4613
trial_idcondition_id
NCT000009134613
NCT000021414613
NCT000009244613
NCT000008654613

Clinical trial conditions are found in the clinical_trial_conditions table. The condition_id column always refers to the preferred version of a condition.

Relationships

Column Source
trial_id clinical_trials
condition_id conditions

Clinical Trial Interventions

CSVTable
id,trial_id,kind,title,description
0d81916d-9978-4f96-b729-f9b55d060f14,NCT00000913,drug,Ritonavir,
9de36d01-e512-4f67-ae6f-9dee5cd80016,NCT00000913,drug,Nelfinavir mesylate,
276864d7-184b-4ece-a1f2-5765e9e130b7,NCT00000913,drug,Saquinavir,
5e6b7292-285f-460f-8d9c-7cdd00eae73e,NCT00002141,drug,Abacavir sulfate,
idtrial_idkindtitledescription
0d81916d-9978-4f96-b729-f9b55d060f14NCT00000913drugRitonavir
9de36d01-e512-4f67-ae6f-9dee5cd80016NCT00000913drugNelfinavir mesylate
276864d7-184b-4ece-a1f2-5765e9e130b7NCT00000913drugSaquinavir
5e6b7292-285f-460f-8d9c-7cdd00eae73eNCT00002141drugAbacavir sulfate

List of interventions in the trial.

Clinical trial interventions are found in the clinical_trial_interventions table.

Relationships

Column Source
trial_id clinical_trials

Columns

Column Type Description
id uuid Row identifier.
trial_id string Trial identifier.
kind string Kind of intervention (eg: drug).
title string Intervention title. Often drug/product names.
description text Description of the intervention.

Clinical Trial Intervention Arm Groups

CSVTable
intervention_id,arm_group_id

52a5db97-077b-4a78-920e-bebfd4fd5784,1bb37e12-9e0b-4971-8763-089d44d3a1f2
1b80177a-f791-4202-8e3d-ebaebce2f3f8,b86de925-41e4-497f-8225-0ab4af8c4bcf
652784d6-eb2d-428f-a91c-1bea7f4ecf11,646d24f8-6558-4f67-a169-398ee53d093b
intervention_idarm_group_id
52a5db97-077b-4a78-920e-bebfd4fd57841bb37e12-9e0b-4971-8763-089d44d3a1f2
1b80177a-f791-4202-8e3d-ebaebce2f3f8b86de925-41e4-497f-8225-0ab4af8c4bcf
652784d6-eb2d-428f-a91c-1bea7f4ecf11646d24f8-6558-4f67-a169-398ee53d093b

The many-to-many relationship between clinical trial interventions and arm groups is found in the clinical_trial_intervention_arm_groups table.

Each intervention is related to at least one arm group, and each arm group has at least one intervention.

Relationships

Column Source
intervention_id clinical_trial_interventions
arm_group_id clinical_trial_arm_groups

Columns

Column Type Description
intervention_id string
arm_group_id string

Clinical Trial Intervention Names

CSVTable
id,intervention_id,name
0,81ba7bf7-c2ad-42e5-a9d2-58c20847cd68,Casodex
1,81ba7bf7-c2ad-42e5-a9d2-58c20847cd68,Bicalutamide
2,78b77f53-2f56-4fd5-9161-0e74bc57f86d,Goserelin
3,78b77f53-2f56-4fd5-9161-0e74bc57f86d,Zoladex
idintervention_idname
081ba7bf7-c2ad-42e5-a9d2-58c20847cd68Casodex
181ba7bf7-c2ad-42e5-a9d2-58c20847cd68Bicalutamide
278b77f53-2f56-4fd5-9161-0e74bc57f86dGoserelin
378b77f53-2f56-4fd5-9161-0e74bc57f86dZoladex

Clinical trial intervention names are found in the clinical_trial_interventions_names table.

Relationships

Column Source
intervention_id interventions

Columns

Column Type Description
id integer Row ID.
intervention_id uuid
name string Other intervention names supplied by the researchers.

Clinical Trial Intervention Drugs

CSVTable
id,intervention_id,drug_id
0,0d81916d-9978-4f96-b729-f9b55d060f14,503
1,5e6b7292-285f-460f-8d9c-7cdd00eae73e,1048
2,00713473-9624-45c9-8132-6b8d8130c841,503
3,180e78cd-a92e-4f18-ad55-f0de8f82dbdd,1048
idintervention_iddrug_id
00d81916d-9978-4f96-b729-f9b55d060f14503
15e6b7292-285f-460f-8d9c-7cdd00eae73e1048
200713473-9624-45c9-8132-6b8d8130c841503
3180e78cd-a92e-4f18-ad55-f0de8f82dbdd1048

Clinical trial intervention drugs are found in the clinical_trial_interventions_drugs table.

Relationships

Column Source
intervention_id clinical_trial_interventions
drug_id drugs

Clinical Trial Intervention Products

CSVTable
id,intervention_id,product_id
0,5e6b7292-285f-460f-8d9c-7cdd00eae73e,38656
1,180e78cd-a92e-4f18-ad55-f0de8f82dbdd,38656
2,3add5b2c-f2cd-4f6a-b74a-6da4fb05e7e2,23045
3,dc1824a6-49e1-47e8-bfbd-fb5036e89a66,38656
idintervention_idproduct_id
05e6b7292-285f-460f-8d9c-7cdd00eae73e38656
1180e78cd-a92e-4f18-ad55-f0de8f82dbdd38656
23add5b2c-f2cd-4f6a-b74a-6da4fb05e7e223045
3dc1824a6-49e1-47e8-bfbd-fb5036e89a6638656

Clinical trial intervention products are found in the clinical_trial_interventions_products table.

Relationships

Column Source
intervention_id clinical_trial_interventions
product_id products

Clinical Trial Eligibilities

CSVTable
id,trial_id,sampling_method,gender,gender_based,gender_description,min_age,max_age,healthy_volunteers,criteria,population

bc0453f5-12b2-47c2-ab6e-bb9cad9ae27f,NCT00000726,"",All,0,"",13 Years,65 Years,No,"Exclusion Criteria\n\n Concurrent Medication:\n\n Excluded:\n\n - Acyclovir.\n\n - Zidovudine (AZT).\n\n - Any potentially nephrotoxic agent, especially aminoglycosides, pentamidine, or\n amphotericin B.\n\n Prior Medication:\n\n Excluded:\n\n - Ganciclovir.\n\n - Foscarnet.\n\n - Excluded within 7 days of study entry:\n\n - Any potentially nephrotoxic agent.\n\n - Excluded within 14 days of study entry:\n\n - Cytomegalovirus hyperimmune globulin in therapeutic doses.\n\n - Immunomodulators.\n\n - Biologic response modifiers.\n\n - Investigational agents.\n\n - Amphotericin B maintenance for a systemic mycosis.\n\n Known allergy to foscarnet.\n\n Active AIDS-defining opportunistic infection other than cytomegalovirus (CMV) including\n systemic mycosis, pulmonary or neurologic impairment (comatose).\n\n Patient must be diagnosed as having:\n\n - AIDS CDC Group IV.C.\n\n - Cytomegalovirus (CMV) retinitis as identified by its characteristic ophthalmoscopic\n appearance and verified by fundus photography.\n\n - One pending culture for CMV from blood and urine prior to study entry.",""
f7a8a544-ad9b-4044-805d-bc89c53bee56,NCT00001302,"",All,0,"","","",No,"Biopsy proven metastatic cancer, for whom no better therapy exists. All patients are\n eligible. Enrollment of patients with kidney, breast, ovarian cancers, and lymphomas is\n encouraged.\n\n A life expectancy of at least 16 weeks, and a performance status (Karnofsky scale) of 70%\n or greater. Patients without rapidly growing disease.\n\n Any prior therapy except for previous bone marrow transplantation.\n\n WBC greater than 3,000/mm3 and ACG greater than 1,000/mm3; platelets greater than\n 100,000/mm3.\n\n Creatinine Clearance greater than 50 ml/min; bilirubin less than 1.5 mg/dl; SGOT less than\n 70u/L; SGPT less than 80u/L.\n\n A signed informed consent and geographic accessibility for the patient to return for follow\n up and treatment.\n\n No history of brain metastases.\n\n Not currently receiving treatment with the following agents or any other agent known to\n significantly interact with cyclosporine, and treatment cannot be discontinued, or changed\n to another therapeutically equivalent allowable drug: acetazolamide, barbiturates,\n corticosteroids, diltiazem, erythromycin, fluconazole, ketoconazole, nicardipine,\n phenothiazines, phenytoin, rifampin, sulfonamides, trimethoprim, verapamil, tamoxifen,\n progesterone, quinine, quinidine, or amiodarone.\n\n No symptomatic peripheral neuropathy (grade 2 or greater arising from prior vinca alkaloid\n therapy).\n\n No positive serology for HIV.\n\n No ongoing pregnancy or unwillingness to practice adequate contraception.",""
b4b09381-78e4-47be-be5d-65e4e71cc560,NCT00000179,"",All,0,"",50 Years,"",No,Inclusion Criteria:\n\n - Memory problem consistent with a probable diagnosis of Alzheimer's disease (AD)\n\n - Agitation symptoms for at least the past 2 weeks\n\n - Patient has caregiver who can participate\n\n - Patient lives in the same household as the caregiver,""

idtrial_idsampling_methodgendergender_basedgender_descriptionmin_agemax_agehealthy_volunteerscriteriapopulation
bc0453f5-12b2-47c2-ab6e-bb9cad9ae27fNCT00000726All013 Years65 YearsNoExclusion Criteria\n\n Concurrent Medication:\n\n Excluded:\n\n - Acyclovir.\n\n - Zidovudine (AZT).\n\n - Any potentially nephrotoxic agent, especially aminoglycosides, pentamidine, or\n amphotericin B.\n\n Prior Medication:\n\n Excluded:\n\n - Ganciclovir.\n\n - Foscarnet.\n\n - Excluded within 7 days of study entry:\n\n - Any potentially nephrotoxic agent.\n\n - Excluded within 14 days of study entry:\n\n - Cytomegalovirus hyperimmune globulin in therapeutic doses.\n\n - Immunomodulators.\n\n - Biologic response modifiers.\n\n - Investigational agents.\n\n - Amphotericin B maintenance for a systemic mycosis.\n\n Known allergy to foscarnet.\n\n Active AIDS-defining opportunistic infection other than cytomegalovirus (CMV) including\n systemic mycosis, pulmonary or neurologic impairment (comatose).\n\n Patient must be diagnosed as having:\n\n - AIDS CDC Group IV.C.\n\n - Cytomegalovirus (CMV) retinitis as identified by its characteristic ophthalmoscopic\n appearance and verified by fundus photography.\n\n - One pending culture for CMV from blood and urine prior to study entry.
f7a8a544-ad9b-4044-805d-bc89c53bee56NCT00001302All0NoBiopsy proven metastatic cancer, for whom no better therapy exists. All patients are\n eligible. Enrollment of patients with kidney, breast, ovarian cancers, and lymphomas is\n encouraged.\n\n A life expectancy of at least 16 weeks, and a performance status (Karnofsky scale) of 70%\n or greater. Patients without rapidly growing disease.\n\n Any prior therapy except for previous bone marrow transplantation.\n\n WBC greater than 3,000/mm3 and ACG greater than 1,000/mm3; platelets greater than\n 100,000/mm3.\n\n Creatinine Clearance greater than 50 ml/min; bilirubin less than 1.5 mg/dl; SGOT less than\n 70u/L; SGPT less than 80u/L.\n\n A signed informed consent and geographic accessibility for the patient to return for follow\n up and treatment.\n\n No history of brain metastases.\n\n Not currently receiving treatment with the following agents or any other agent known to\n significantly interact with cyclosporine, and treatment cannot be discontinued, or changed\n to another therapeutically equivalent allowable drug: acetazolamide, barbiturates,\n corticosteroids, diltiazem, erythromycin, fluconazole, ketoconazole, nicardipine,\n phenothiazines, phenytoin, rifampin, sulfonamides, trimethoprim, verapamil, tamoxifen,\n progesterone, quinine, quinidine, or amiodarone.\n\n No symptomatic peripheral neuropathy (grade 2 or greater arising from prior vinca alkaloid\n therapy).\n\n No positive serology for HIV.\n\n No ongoing pregnancy or unwillingness to practice adequate contraception.
b4b09381-78e4-47be-be5d-65e4e71cc560NCT00000179All050 YearsNoInclusion Criteria:\n\n - Memory problem consistent with a probable diagnosis of Alzheimer's disease (AD)\n\n - Agitation symptoms for at least the past 2 weeks\n\n - Patient has caregiver who can participate\n\n - Patient lives in the same household as the caregiver

Eligibility criteria represent the key requirements that people who want to participate in a clinical study must meet or the characteristics they must have. Eligibility criteria consist of both inclusion criteria (which are required for a person to participate in the study) and exclusion criteria (which prevent a person from participating). Types of eligibility criteria include whether a study accepts healthy volunteers, has age or age group requirements, or is limited by sex.

Relationships

Column Source
trial_id clinical_trials

Columns

Column Type Description
id string A unique identifier assigned to this eligibility
trial_id string
sampling_method string The method used for the sampling approach. Either Probability Sample or Non-Probability Sample.
gender string The sex and, if applicable, gender of the participants eligible to participate in the clinical study.
gender_based boolean Whether participant eligibility is based on gender. “Gender” means a person’s self-representation of gender identity.
gender_description string Descriptive information about gender criteria, if eligibility is gender-based.
min_age string The numerical value, if any, for the minimum age a potential participant must meet to be eligible for the clinical study.
max_age string The numerical value, if any, for the maximum age a potential participant can be to be eligible for the clinical study.
healthy_volunteers string A type of eligibility criteria that indicates whether people who do not have the condition/disease being studied can participate in that clinical study.
criteria text Free text inclusion and exclusion criteria
population text A description of the population from which the groups or cohorts will be selected (for example, primary care clinic, community sample, residents of a certain town).

Sources: clinicaltrials.gov glossary and data element definitions.

Clinical Trial Sponsors

CSVTable
id,trial_id,title,agency_class,lead_sponsor
0,NCT00000913,National Institute of Allergy and Infectious Diseases (NIAID),nih,1
1,NCT00002141,Burroughs Wellcome,industry,1
2,NCT00000924,Eunice Kennedy Shriver National Institute of Child Health and Human Development (NICHD),nih,0
3,NCT00000924,National Institute of Allergy and Infectious Diseases (NIAID),nih,1
idtrial_idtitleagency_classlead_sponsor
0NCT00000913National Institute of Allergy and Infectious Diseases (NIAID)nih1
1NCT00002141Burroughs Wellcomeindustry1
2NCT00000924Eunice Kennedy Shriver National Institute of Child Health and Human Development (NICHD)nih0
3NCT00000924National Institute of Allergy and Infectious Diseases (NIAID)nih1

Clinical trial sponsors are found in the clinical_trial_sponsors table.

Relationships

Column Source
trial_id clinical_trials

Columns

Column Type Description
id integer Row ID.
trial_id string Clinical trial ID.
agency_class string Category of agency.
lead_sponsor boolean true if this is the lead sponsor of the trial.

Clinical Trial Browse Interventions

CSVTable
id,trial_id,title,drug_id
0,NCT00000913,Saquinavir,
1,NCT00000913,Nelfinavir,
2,NCT00000913,Ritonavir,503
3,NCT00002141,Abacavir,
idtrial_idtitledrug_id
0NCT00000913Saquinavir
1NCT00000913Nelfinavir
2NCT00000913Ritonavir503
3NCT00002141Abacavir

Clinical trial browse interventions are found in the clinical_trial_browse_interventions table.

Each row in this table describes a potential drug intervention that was studied in this trial. These interventions are extracted algorithmically from clinical trial descriptions by clinicaltrials.gov. Each browse intervention is potentially matched to a DrugBank drug, indicated by the presence of a drug_id value.

Relationships

Column Source
trial_id clinical_trials
drug_id drugs

Columns

Column Type Description
id integer Row ID.
trial_id string Trial ID.
title string Intervention title.
drug_id optional int Matched drug.

Clinical Trial Browse Conditions

CSVTable
id,trial_id,title,condition_id
0,NCT00000 913,Infection,720
1,NCT00000913,Acquired Immunodeficiency Syndrome,4614
2,NCT00000913,HIV Infections,4613
3,NCT00002141,HIV Infections,4613
idtrial_idtitlecondition_id
0NCT00000 913Infection720
1NCT00000913Acquired Immunodeficiency Syndrome4614
2NCT00000913HIV Infections4613
3NCT00002141HIV Infections4613

Clinical trial browse conditions are found in the clinical_trial_browse_conditions table.

Each row in this table describes a potential condition that was studied in this trial. These conditions are extracted algorithmically from clinical trial descriptions by clinicaltrials.gov. Each browse condition is potentially matched to a DrugBank condition, indicated by the presence of a condition_id value. When present, the condition_id column always refers to the preferred version of a condition.

Relationships

Column Source
trial_id clinical_trials
condition_id conditions

Columns

Column Type Description
id integer Row ID.
trial_id string Clinical trial ID.
title string Condition title.
condition_id optional integer Matched condition ID.

Orphan Designations

Orphan Designations

CSVTable
id,condition_id,source,designation_status,designation_date

1,41089,FDA,designated,30-Mar-2017
2,53941,FDA,designated,05-Dec-2018
3,40032,FDA,designated,28-Mar-2018

idcondition_idsourcedesignation_statusdesignation_date
141089FDAdesignated30-Mar-2017
253941FDAdesignated05-Dec-2018
340032FDAdesignated28-Mar-2018

Orphan Designations table stores information about orphan designations for rare diseases.

Orphan designations are a special status given by health regulatory bodies for experimental treatments, which may include one or more drugs, intended for a single rare disease. The orphan_designations table offers a view of these designations without being specifically tied to any one set of regulatory standards or rules.

Relationships

Column Source
condition_id conditions

Columns

Column Type Description
id int Unique identifier for the designation.
condition_id int Identifier for the associated condition.
source string Regulatory source of the designation (eg. FDA).
designation_status string Status of the designation.
designation_date date Date of the designation.

Orphan Designation Drugs

CSVTable
id,drug_id,orphan_designation_id

1,23850,1
2,23850,2
3,23855,3

iddrug_idorphan_designation_id
1238501
2238502
3238553

Join table associating drugs with their orphan designations. Each orphan designation has one or more drugs.

Relationships

Column Source
drug_id drugs
orphan_designation_id orphan_designations

Columns

Column Type Description
id int Unique identifier for the association.
drug_id int Identifier for the associated drug.
orphan_designation_id int Identifier for the associated orphan designation.

Orphan FDA Designations

CSVTable
cf_grid_key,orphan_designation_id,generic_name,orphan_designation,designation_date,designation_status,marketing_approval_date,exclusivity_end_date,approved_labeled_indication,exclusivity_protected_indication

498715,1,(+)-a-dihydrotetrabenazine,Treatment pediatric patients with Tourette's syndrome,30-Mar-2017,designated,"","","",""
607417,2,(+)-alpha-dihydrotetrabenazine,Treatment of Huntington's disease.,05-Dec-2018,designated,"","","",""
633018,3,(3R)-3-Methyl-6-[2-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid hemisulfate,Treatment of Duchenne muscular dystrophy,28-Mar-2018,designated,"","","",""

cf_grid_keyorphan_designation_idgeneric_nameorphan_designationdesignation_datedesignation_statusmarketing_approval_dateexclusivity_end_dateapproved_labeled_indicationexclusivity_protected_indication
4987151(+)-a-dihydrotetrabenazineTreatment pediatric patients with Tourette's syndrome30-Mar-2017designated
6074172(+)-alpha-dihydrotetrabenazineTreatment of Huntington's disease.05-Dec-2018designated
6330183(3R)-3-Methyl-6-[2-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid hemisulfateTreatment of Duchenne muscular dystrophy28-Mar-2018designated

Orphan FDA Designations table stores information about FDA designations for orphan designations.

Each entry in the orphan_fda_designations table can be linked to a single corresponding row in the orphan_designations table. However, not all entries in the orphan_fda_designations have a matching row in the orphan_designations table due to ambiguous source data or manual curation delays.

Relationships

Column Source
orphan_designation_id orphan_designations

Columns

Column Type Description
cf_grid_key int Unique identifier for the FDA designation.
orphan_designation_id int Identifier for the associated orphan designation.
generic_name text Generic name associated with the FDA designation.
orphan_designation text Text description of the FDA designation.
designation_date date Date of the FDA designation.
designation_status string Status of the FDA designation.
marketing_approval_date date Date of marketing approval for the FDA designation.
exclusivity_end_date date End date of exclusivity for the FDA designation.
approved_labeled_indication text Text description of the approved labeled indication for the FDA designation.
exclusivity_protected_indication text Text description of the exclusivity protected indication for the FDA designation.

Allergies

allergy_presentations

CSVTable
id,condition_id,simple_description,clinical_description,management

188,103733,"An exanthem is a skin rash - sometimes referred to as a morbilliform rash - and occurs due to a variety of infections, health conditions, or after taking certain medications. It typically begins on the chest or abdomen and spreads rapidly to other parts of the body.","Exanthema is a general term used to describe widespread skin eruptions caused by a variety of conditions, including infection, malignancy, drug hypersensitivity, or other conditions. Exanthemata are commonly associated with systemic symptoms, including fever, malaise, and headache. Loss of appetite, irritability, and abdominal pain are additional symptoms that occur along with the rash.[L14438] In the context of drug hypersensitivity, exanthemata often present as flat and raised (maculopapular) rashes appearing within days to weeks of exposure to a specific drug. The lesions initially appear on the trunk and rapidly progresse outwards toward the limbs in a symmetrical fashion. A low-grade fever is often present; mucous membranes are typically spared.[A189309,A214622] Pruritus and subcutaneous swelling and/or edema may also be apparent.[A214622,A214625] Histologically, the infiltration of activated lymphocytes and eosinophils in the papillary dermis and dermal-epidermal junction near the vasculature may be observed. Necrotic or abnormal keratinocytes can be seen in early exanthematous lesions.[T803, A214625]\n\nA morbilliform rash is a subtype of a maculopapular rash, although the two terms are often used interchangeably. It is commonly associated with antibiotic therapy and may occur in isolation, or in combination with other symptoms that may denote a more serious allergic condition.[L14477] The histology for morbilliform rash is nonspecific and unlikely to confirm a diagnosis. Clinical correlation is advised if a histologic examination is performed.[A214625] The morbilliform rash commonly presents as flat and raised lesions initially appearing on the trunk with subsequent progression to the limbs. It is predominantly a T-cell mediated delayed-type hypersensitivity reaction that occurs within days to weeks after exposure to the offending drug.[A214655,A214658,L14477]\n","Discontinuing the offending agent normally leads to the rapid resolution of exthameta, if caused by drug-hypersensitivity. The use of emollients and topical steroid creams may be beneficial.[A214625,L14477] Supportive care measures and symptomatic treatment are the cornerstones of management and should be tailored to each individual’s clinical presentation. When choosing an alternative agent, consider cross-sensitivity and avoid agents that are structurally related if possible.[A201914,A204257]"
275,12307,"An infusion-related reaction is a type of allergic reaction that occurs when drugs are administered through an intravenous (IV) injection. It is characterized by anaphylaxis, skin rash, fever, chills, facial swelling, and difficulty breathing, along with other symptoms involving multiple organs. Symptoms of infusion-related reactions usually begin shortly after an intravenous infusion is started.","Infusion-related reactions are a type I hypersensitivity reaction with a wide range of severity and clinical presentations. Multiorgan involvement may occur during an infusion-related reaction. Clinical presentations can include a skin rash, anaphylaxis, fever, chills, dyspnea, hypotension, respiratory arrest, tachycardia, and rarely, death. Variable cutaneous (urticaria, pruritus, angioedema), gastrointestinal (nausea, vomiting, diarrhea, abdominal cramping), and renal (hematuria) symptoms may be observed.[A221565] Infusion-related reactions most commonly occur after the administration of anticancer drugs, such as monoclonal antibodies, administered by intravenous infusion. Infusion-related reactions can either be immunological (IgE-mediated, allergic, or anaphylactic) or non-immunological (anaphylactoid or pseudo-allergic), however, differentiation is challenging as the clinical manifestations of these conditions can be very similar. True type I allergic infusion-related reactions occur within minutes of exposure, although delayed reactions occurring 10-12 hours after drug exposure are also possible.[A221560] A pseudo-allergic infusion reaction resembles a true type I hypersensitivity reaction, can arise from direct cytokine release caused by the drug (also known as a cytokine-release syndrome), and is typically observed in the hours immediately following infusion of the culprit drug.[A221555] Such reactions are common with monoclonal antibodies and T-cell-directed immunotherapies, especially during the initial drug exposure.[A221565]","If an infusion-related allergic reaction is severe, interruption of the drug infusion is recommended.[A221555] Supportive care measures and symptomatic treatment are the cornerstones of management and should be tailored to each individual’s clinical presentation.[A201914, A204257]"
168,131308,"A cutaneous manifestation is a skin condition or rash that can occur due to infections, medical conditions, or a drug allergy. It is sometimes accompanied by a fever, feeling generally unwell, a headache, or other symptoms.","Cutaneous manifestations of drug allergy normally result in a rash with or without systemic symptoms such as fever, headache, or malaise. The skin eruption can have various clinical presentations and can change or progress over time. Examples include but are not limited to maculopapular rash, morbilliform rash, fixed drug eruption, and more serious conditions such as Stevens Johnson Syndrome (SJS) and toxic epidermal necrolysis (TEN).","If a drug-induced allergy is suspected or confirmed, the causative agent should be discontinued immediately. Supportive care measures and symptomatic treatment are the cornerstones of management and should be tailored to each individual’s clinical presentation. When choosing an alternative agent, consider cross-sensitivity and avoid agents that are structurally related, if possible.[A201914, A204257]"

idcondition_idsimple_descriptionclinical_descriptionmanagement
188103733An exanthem is a skin rash - sometimes referred to as a morbilliform rash - and occurs due to a variety of infections, health conditions, or after taking certain medications. It typically begins on the chest or abdomen and spreads rapidly to other parts of the body.Exanthema is a general term used to describe widespread skin eruptions caused by a variety of conditions, including infection, malignancy, drug hypersensitivity, or other conditions. Exanthemata are commonly associated with systemic symptoms, including fever, malaise, and headache. Loss of appetite, irritability, and abdominal pain are additional symptoms that occur along with the rash.[L14438] In the context of drug hypersensitivity, exanthemata often present as flat and raised (maculopapular) rashes appearing within days to weeks of exposure to a specific drug. The lesions initially appear on the trunk and rapidly progresse outwards toward the limbs in a symmetrical fashion. A low-grade fever is often present; mucous membranes are typically spared.[A189309,A214622] Pruritus and subcutaneous swelling and/or edema may also be apparent.[A214622,A214625] Histologically, the infiltration of activated lymphocytes and eosinophils in the papillary dermis and dermal-epidermal junction near the vasculature may be observed. Necrotic or abnormal keratinocytes can be seen in early exanthematous lesions.[T803, A214625]\n\nA morbilliform rash is a subtype of a maculopapular rash, although the two terms are often used interchangeably. It is commonly associated with antibiotic therapy and may occur in isolation, or in combination with other symptoms that may denote a more serious allergic condition.[L14477] The histology for morbilliform rash is nonspecific and unlikely to confirm a diagnosis. Clinical correlation is advised if a histologic examination is performed.[A214625] The morbilliform rash commonly presents as flat and raised lesions initially appearing on the trunk with subsequent progression to the limbs. It is predominantly a T-cell mediated delayed-type hypersensitivity reaction that occurs within days to weeks after exposure to the offending drug.[A214655,A214658,L14477]\nDiscontinuing the offending agent normally leads to the rapid resolution of exthameta, if caused by drug-hypersensitivity. The use of emollients and topical steroid creams may be beneficial.[A214625,L14477] Supportive care measures and symptomatic treatment are the cornerstones of management and should be tailored to each individual’s clinical presentation. When choosing an alternative agent, consider cross-sensitivity and avoid agents that are structurally related if possible.[A201914,A204257]
27512307An infusion-related reaction is a type of allergic reaction that occurs when drugs are administered through an intravenous (IV) injection. It is characterized by anaphylaxis, skin rash, fever, chills, facial swelling, and difficulty breathing, along with other symptoms involving multiple organs. Symptoms of infusion-related reactions usually begin shortly after an intravenous infusion is started.Infusion-related reactions are a type I hypersensitivity reaction with a wide range of severity and clinical presentations. Multiorgan involvement may occur during an infusion-related reaction. Clinical presentations can include a skin rash, anaphylaxis, fever, chills, dyspnea, hypotension, respiratory arrest, tachycardia, and rarely, death. Variable cutaneous (urticaria, pruritus, angioedema), gastrointestinal (nausea, vomiting, diarrhea, abdominal cramping), and renal (hematuria) symptoms may be observed.[A221565] Infusion-related reactions most commonly occur after the administration of anticancer drugs, such as monoclonal antibodies, administered by intravenous infusion. Infusion-related reactions can either be immunological (IgE-mediated, allergic, or anaphylactic) or non-immunological (anaphylactoid or pseudo-allergic), however, differentiation is challenging as the clinical manifestations of these conditions can be very similar. True type I allergic infusion-related reactions occur within minutes of exposure, although delayed reactions occurring 10-12 hours after drug exposure are also possible.[A221560] A pseudo-allergic infusion reaction resembles a true type I hypersensitivity reaction, can arise from direct cytokine release caused by the drug (also known as a cytokine-release syndrome), and is typically observed in the hours immediately following infusion of the culprit drug.[A221555] Such reactions are common with monoclonal antibodies and T-cell-directed immunotherapies, especially during the initial drug exposure.[A221565]If an infusion-related allergic reaction is severe, interruption of the drug infusion is recommended.[A221555] Supportive care measures and symptomatic treatment are the cornerstones of management and should be tailored to each individual’s clinical presentation.[A201914, A204257]
168131308A cutaneous manifestation is a skin condition or rash that can occur due to infections, medical conditions, or a drug allergy. It is sometimes accompanied by a fever, feeling generally unwell, a headache, or other symptoms.Cutaneous manifestations of drug allergy normally result in a rash with or without systemic symptoms such as fever, headache, or malaise. The skin eruption can have various clinical presentations and can change or progress over time. Examples include but are not limited to maculopapular rash, morbilliform rash, fixed drug eruption, and more serious conditions such as Stevens Johnson Syndrome (SJS) and toxic epidermal necrolysis (TEN).If a drug-induced allergy is suspected or confirmed, the causative agent should be discontinued immediately. Supportive care measures and symptomatic treatment are the cornerstones of management and should be tailored to each individual’s clinical presentation. When choosing an alternative agent, consider cross-sensitivity and avoid agents that are structurally related, if possible.[A201914, A204257]

A presentation includes available information for a specific set of symptoms relating to an allergic reaction.

Relationships

Column Source
condition_id conditions

Columns

Column Type Description
id int Row ID
condition_id int Row ID of the related condition for this presentation
simple_description text Concise overview of the condition in plain language suitable for non-clinical users.
clinical_description text Concise overview of the condition in technical language suitable for healthcare professionals.
management text Guidance on how to potentially manage this drug allergy presentation.

allergy_presentation_attributes

CSVTable
presentation_id,relationship,value

188,hypersensitivity_type,Type IV
275,hypersensitivity_type,Type I
168,hypersensitivity_type,Unclassified

presentation_idrelationshipvalue
188hypersensitivity_typeType IV
275hypersensitivity_typeType I
168hypersensitivity_typeUnclassified

Allergy presentations have a number of optional, string array-valued attributes which cannot be represented in a single column. These are represented in the allergy_presentation_attributes table. Each row represents one value element of the array in a given attribute.

Relationships

Column Source
presentation_id allergy_presentations

Columns

Column Type Description
presentation_id int Row ID of the allergy presentation
relationship string Currently only hypersensitivity_type relationships exist.
value string For hypersensitivity_type relationships, a level of allergic reactions to this condition, such as Type I (onset is within an hour), Type II (onset is within a few hours to a few days); health professionals are usually familiar with these terms.

Hypersensitivity Types

Possible values for hypersensitivity_types include one or more of the following:

Type Description
Type I onset within 1 hour. Examples include anaphylaxis, urticaria, angioedema, bronchospasm, etc.
Type II onset between a few hours to a few days. Examples include anemia, cytopenia, thrombocytopenia, etc.
Type III onset between 1-3 weeks. Examples include serum sickness, vasculitis, fever, rash, arthralgia, etc.
Type IV onset of several days to several weeks. Examples include contact sensitivity, skin rashes, organ-tissue damage, etc.
Unclassified We do not yet have a well-understood mechanism to fit into one of the above types.

allergy_details

CSVTable
id,info,source_name,source_type

1033,"Based on clinical studies' findings, the incidence of infusion-related reactions to golimumab ranged from 4-20%. Most reactions were not severe in nature. In clinical studies, 3-10% of patients experienced a skin rash.[A216143]",Golimumab,drug-specific
1010,"Hypersensitivity reactions to cetuximab include anaphylaxis and angioedema, as well as a generalized rash, loss of consciousness, hypotension, and cardiorespiratory arrest in more severe cases.[A216143, A221805] Other documented reactions include toxic epidermal necrolysis (TEN), acneiform exanthems, and folliculitis.[A216268] Severe hypersensitivity reactions can occur in 1 to 5% of patients.[A216143] IgE antibodies against cetuximab found in patients who were hypersensitive to the drug were shown to be specific for an oligosaccharide, galactose-α-1,3-galactose, which is present on the Fab portion of the cetuximab heavy chain. Natural exposure to galactose-α-1,3-galactose and production of IgE antibodies against this sugar structure found in non-primate mammalian proteins is possible through tick bites and red meat allergy. Patients with previous tick bites and red meat allergies have a risk of cross-sensitivity to cetuximab.[A221805] Like other monoclonal antibodies administered via intravenous infusion, cetuximab is associated with infusion-related reactions. Studies report that the rate of infusion-related reactions (grade 1 to 4) can range from 12 to 27%.[A221795,A221800]",Cetuximab,drug-specific
1374,"Systemic allergic reactions to etanercept, an anti-tumour necrosis factor-ɑ (TNF-ɑ) antagonist, appear uncommon.[A223364] Local injection site reactions such as erythema, pruritus, and edema are most commonly reported.[A223364, A223679] In one study, 13 patients treated with etanercept experienced hypersensitivity reactions, including two cases of anaphylaxis, five cases of urticaria/angioedema, four cases of local reactions, and two reactions classified as eosinophilia, pruritus, or morbilliform reactions.[A223364,A223679] In a large prospective case-control study in Europe, etanercept was associated with a risk of erythema multiforme.[A204278]\n\nTwo case reports describe anaphylactoid reactions secondary to etanercept administration.[A223364]",Etanercept,drug-specific

idinfosource_namesource_type
1033Based on clinical studies' findings, the incidence of infusion-related reactions to golimumab ranged from 4-20%. Most reactions were not severe in nature. In clinical studies, 3-10% of patients experienced a skin rash.[A216143]Golimumabdrug-specific
1010Hypersensitivity reactions to cetuximab include anaphylaxis and angioedema, as well as a generalized rash, loss of consciousness, hypotension, and cardiorespiratory arrest in more severe cases.[A216143, A221805] Other documented reactions include toxic epidermal necrolysis (TEN), acneiform exanthems, and folliculitis.[A216268] Severe hypersensitivity reactions can occur in 1 to 5% of patients.[A216143] IgE antibodies against cetuximab found in patients who were hypersensitive to the drug were shown to be specific for an oligosaccharide, galactose-α-1,3-galactose, which is present on the Fab portion of the cetuximab heavy chain. Natural exposure to galactose-α-1,3-galactose and production of IgE antibodies against this sugar structure found in non-primate mammalian proteins is possible through tick bites and red meat allergy. Patients with previous tick bites and red meat allergies have a risk of cross-sensitivity to cetuximab.[A221805] Like other monoclonal antibodies administered via intravenous infusion, cetuximab is associated with infusion-related reactions. Studies report that the rate of infusion-related reactions (grade 1 to 4) can range from 12 to 27%.[A221795,A221800]Cetuximabdrug-specific
1374Systemic allergic reactions to etanercept, an anti-tumour necrosis factor-ɑ (TNF-ɑ) antagonist, appear uncommon.[A223364] Local injection site reactions such as erythema, pruritus, and edema are most commonly reported.[A223364, A223679] In one study, 13 patients treated with etanercept experienced hypersensitivity reactions, including two cases of anaphylaxis, five cases of urticaria/angioedema, four cases of local reactions, and two reactions classified as eosinophilia, pruritus, or morbilliform reactions.[A223364,A223679] In a large prospective case-control study in Europe, etanercept was associated with a risk of erythema multiforme.[A204278]\n\nTwo case reports describe anaphylactoid reactions secondary to etanercept administration.[A223364]Etanerceptdrug-specific

An allergy detail includes available information regarding hypersensitivity (allergic) reactions patients may experience following the administration of a drug. Allergy details may be specific to a drug or may be retrieved for a drug from an allergy category.

Columns

Column Type Description
id int Row ID
info text A high level description of the allergy.
source_name string Information on where the allergy detail came from including name and type of source.
source_type string Either categorical or drug-specific

allergy_detail_attributes

CSVTable
detail_id,relationship,value

1033,evidence_type,review
1010,evidence_type,case_reports
1010,evidence_type,review

detail_idrelationshipvalue
1033evidence_typereview
1010evidence_typecase_reports
1010evidence_typereview

Allergy details have a number of optional, string array-valued attributes which cannot be represented in a single column. These are represented in the allergy_detail_attributes table. Each row represents one value element of the array in a given attribute.

Relationships

Column Source
detail_id allergy_details

Columns

Column Type Description
detail_id int Row ID of an allergy detail
relationship string Currently only evidence_type relationships exist.
value string For evidence_type relationships, a type of evidence (such as review or case reports) used to gather the allergy information for this drug. See possible values below.

Evidence Types

Possible values for evidence_type include:

Type Description
clinical_trial data is from a controlled clinical trial
post_marketing data comes from post-approval drug surveillance
uncontrolled_trial open study without a comparator/placebo
nonclinial_trial cohort study, retrospective medical records review, or case control
case_reports specific data from one or more cases
varying_reports anything that does not easily fit into another category
literature data comes from various sources within the literature
unclassified data comes from a source other than one of those listed
review general literature review, may cover data from any of the other types

allergy_detail_presentations

CSVTable
detail_id,presentation_id

1033,188
1033,275
1010,168

detail_idpresentation_id
1033188
1033275
1010168

A list of conditions that a patient may present when they have an allergy to the drug.

Relationships

Column Source
detail_id allergy_details
presentation_id allergy_presentations

Columns

Column Type Description
detail_id int Row ID of an allergy detail
presentation_id int Row ID of an allergy presentation

cross_sensitivities

CSVTable
id,incidence,description

931,Theoretical,"There is limited clinical information on cross-sensitivity amongst monoclonal antibodies (mABs), although several factors are mentioned in the literature that may result in a cross-sensitivity reaction. Drug-related risk factors for hypersensitivity reactions include the degree of humanization, the glycosylation pattern, the cell line of origin from which it was obtained, the dosing interval, and excipients with allergenic potential.[A36676] Cross-sensitivity may occur from two mABs if they share a common structural feature, such as specific glycosylation patterns of the Fc portion of the molecule, that causes a hypersensitivity reaction.[A216098] \n\nThe drug’s cell line of origin can contribute to specific structural differences or glycosylation patterns because different cell lines produce cell-derived enzymes that give rise to varying glycosylation patterns.[A36676] If the hypersensitivity reaction against a given mAB involves the recognition of a structural feature, such as specific glycosylation of the Fc portion of the mAB, then cross-sensitivity may occur with other mABs if they share that structural feature.[A216098] mABs that are derived from the SP2/O murine cell line have a distinct glycosylation pattern due to the presence of galactose-α1,3-galactose (α-gal), which is an enzyme found in nonhuman sources, such as ticks. As hypersensitivity to α-gal has been demonstrated in the literature, cross-sensitivity among drugs derived from this cell line may be theoretically possible. During clinical trials, patients who developed hypersensitivity reactions to cetuximab had pre-existing IgE antibodies against α-gal.[A216098, A216298] It is not known whether the target specificity of mABs is of significance in determining cross-sensitivity: it is unclear whether two mABs binding to the same antigen leads to similar hypersensitivity reactions to a cross-sensitivity reaction.[A216098]\n"

idincidencedescription
931TheoreticalThere is limited clinical information on cross-sensitivity amongst monoclonal antibodies (mABs), although several factors are mentioned in the literature that may result in a cross-sensitivity reaction. Drug-related risk factors for hypersensitivity reactions include the degree of humanization, the glycosylation pattern, the cell line of origin from which it was obtained, the dosing interval, and excipients with allergenic potential.[A36676] Cross-sensitivity may occur from two mABs if they share a common structural feature, such as specific glycosylation patterns of the Fc portion of the molecule, that causes a hypersensitivity reaction.[A216098] \n\nThe drug’s cell line of origin can contribute to specific structural differences or glycosylation patterns because different cell lines produce cell-derived enzymes that give rise to varying glycosylation patterns.[A36676] If the hypersensitivity reaction against a given mAB involves the recognition of a structural feature, such as specific glycosylation of the Fc portion of the mAB, then cross-sensitivity may occur with other mABs if they share that structural feature.[A216098] mABs that are derived from the SP2/O murine cell line have a distinct glycosylation pattern due to the presence of galactose-α1,3-galactose (α-gal), which is an enzyme found in nonhuman sources, such as ticks. As hypersensitivity to α-gal has been demonstrated in the literature, cross-sensitivity among drugs derived from this cell line may be theoretically possible. During clinical trials, patients who developed hypersensitivity reactions to cetuximab had pre-existing IgE antibodies against α-gal.[A216098, A216298] It is not known whether the target specificity of mABs is of significance in determining cross-sensitivity: it is unclear whether two mABs binding to the same antigen leads to similar hypersensitivity reactions to a cross-sensitivity reaction.[A216098]\n

The term cross-sensitivity refers to an increased likelihood of a patient experiencing an allergic reaction to a given drug or drug allergy category based on a pre-existing allergy to a separate drug or category. Each cross-sensitivity entry provides information on known associations between drugs/categories that result in an increased risk of allergic reactions.

Columns

Column Type Description
id int Row ID
incidence text Text describing the incidence of the cross-sensitivity. Note that this is not a structured field at this point. Some values may be percentages. Others may be just a general description or indication that it’s a theoretical cross-sensitivity only.
description text More details on the cross-sensitivity such as supporting evidence, underlying mechanisms, risks, and management guidelines, if known.

cross_sensitivity_attributes

CSVTable
cross_sensitivity_id,relationship,value

931,evidence_type,review

cross_sensitivity_idrelationshipvalue
931evidence_typereview

Cross-sensitivities have a number of optional, string array-valued attributes which cannot be represented in a single column. These are represented in the cross_sensitivity_attributes table. Each row represents one value element of the array in a given attribute.

Relationships

Column Source
cross_sensitivity_id cross_sensitivities

Columns

Column Type Description
cross_sensitivity_id int Row ID of a cross-sensitivity
relationship string Currently only evidence_type relationships exist.
value string For evidence_type relationships, a type of evidence (such as review or case reports) used to gather the allergy information for this drug. See possible values below.

Evidence Types

Possible values for evidence_type include:

Type Description
clinical_trial data is from a controlled clinical trial
post_marketing data comes from post-approval drug surveillance
uncontrolled_trial open study without a comparator/placebo
nonclinial_trial cohort study, retrospective medical records review, or case control
case_reports specific data from one or more cases
varying_reports anything that does not easily fit into another category
literature data comes from various sources within the literature
unclassified data comes from a source other than one of those listed
review general literature review, may cover data from any of the other types

cross_sensitive_drugs

CSVTable
drug_id,cross_sensitivity_id,cross_sensitive_drug_id,summary

6675,931,2,"As a Monoclonal Antibodies From The Murine (Sp2/0) Cell Line, Golimumab is known to be cross-sensitive with Monoclonal Antibodies From The Murine (Sp2/0) Cell Line"
2,931,6675,"As a Monoclonal Antibodies From The Murine (Sp2/0) Cell Line, Cetuximab is known to be cross-sensitive with Monoclonal Antibodies From The Murine (Sp2/0) Cell Line"

drug_idcross_sensitivity_idcross_sensitive_drug_idsummary
66759312As a Monoclonal Antibodies From The Murine (Sp2/0) Cell Line, Golimumab is known to be cross-sensitive with Monoclonal Antibodies From The Murine (Sp2/0) Cell Line
29316675As a Monoclonal Antibodies From The Murine (Sp2/0) Cell Line, Cetuximab is known to be cross-sensitive with Monoclonal Antibodies From The Murine (Sp2/0) Cell Line

Drugs considered cross-sensitive.

Relationships

Column Source
drug_id drugs
cross_sensitivity_id cross_sensitivities
cross_sensitive_drug_id drugs

Columns

Column Type Description
drug_id int Row ID of a drug
cross_sensitivity_id int Row ID of a cross-sensitivity
cross_sensitive_drug_id int Row ID of a drug that’s cross sensitive with the drug_id drug
summary text An overview of the cross-sensitivity information for the drug. It will contain whether or not this is a category-based cross-sensitivity.

References

References and citations are available to the following types of documents:

  • articles
  • attachments
  • external_links
  • textbooks

Each document type has two tables: the cited table (eg. cited_articles) and the citations table (eg. article_citations). Each row in the cited table represents a document, while each row in the ciations table represents a reference to that document.

The citations tables are all polymorphic, with their relationship to the citing object determined by the referencer_id and referencer_type columns. The following relationships are represented in this way:

referencer_type value table
Bond bonds
Drug drugs
Reaction reactions
SnpAction snp_actions
StructuredDrugInteraction structured_drug_interactions

Article Citations

CSVTable
cited_article_id,referencer_id,referencer_type

4,2,Bond
5,2,Bond
cited_article_idreferencer_idreferencer_type
42Bond
52Bond

Each row in the article_citations table represents a relationship between an object and a scholarly article.

Relationships

Column Source
cited_article_id cited_articles
referencer_id polymorphic

Columns

Column Type Description
cited_article_id int foreign key to cited_articles table
referencer_id int foreign key to table determined by referencer_type value
referencer_type string type of object referencing the article

Cited Articles

CSVTable
id,ref_id,pubmed_id,citation,doi,title,authors,journal,volume,year,date,pages,issue

4,A4,10480573,"Hosokawa N, Yamamoto S, Uehara Y, Hori M, Tsuchiya KS: Effect of thiazinotrienomycin B, an ansamycin antibiotic, on the function of epidermal growth factor receptor in human stomach tumor cells. J Antibiot (Tokyo). 1999 May;52(5):485-90.",,"Effect of thiazinotrienomycin B, an ansamycin antibiotic, on the function of epidermal growth factor receptor in human stomach tumor cells.","Hosokawa N, Yamamoto S, Uehara Y, Hori M, Tsuchiya KS",J Antibiot (Tokyo),52,1999,1999 May,485-490,5
5,A5,10601294,"Wakita H, Takigawa M: Activation of epidermal growth factor receptor promotes late terminal differentiation of cell-matrix interaction-disrupted keratinocytes. J Biol Chem. 1999 Dec 24;274(52):37285-91.",,Activation of epidermal growth factor receptor promotes late terminal differentiation of cell-matrix interaction-disrupted keratinocytes.,"Wakita H, Takigawa M",J Biol Chem,274,1999,1999 Dec 24,37285-37291,52
idref_idpubmed_idcitationdoititleauthorsjournalvolumeyeardatepagesissue
4A410480573Hosokawa N, Yamamoto S, Uehara Y, Hori M, Tsuchiya KS: Effect of thiazinotrienomycin B, an ansamycin antibiotic, on the function of epidermal growth factor receptor in human stomach tumor cells. J Antibiot (Tokyo). 1999 May;52(5):485-90.Effect of thiazinotrienomycin B, an ansamycin antibiotic, on the function of epidermal growth factor receptor in human stomach tumor cells.Hosokawa N, Yamamoto S, Uehara Y, Hori M, Tsuchiya KSJ Antibiot (Tokyo)5219991999 May485-4905
5A510601294Wakita H, Takigawa M: Activation of epidermal growth factor receptor promotes late terminal differentiation of cell-matrix interaction-disrupted keratinocytes. J Biol Chem. 1999 Dec 24;274(52):37285-91.Activation of epidermal growth factor receptor promotes late terminal differentiation of cell-matrix interaction-disrupted keratinocytes.Wakita H, Takigawa MJ Biol Chem27419991999 Dec 2437285-3729152

A list of articles that were used as references for this item.

Cited article details are found in the cited_articles table.

Columns

Column Type Description
id int primary key
ref_id string Identifier for the article being referenced. This is unique across all reference types.
pubmed_id int The PubMed identifier for the article.
citation text Article citation in a standard format.
doi string Globally unique DOI for the article.
title string Article title.
authors text Authors of the article.
journal string Name of the journal in which the article was published.
volume string Volume of the journal in which the article was published.
year int Publishing year.
date string Date the article was published.
pages string Pages referenced.
issue string Issue number of the journal in which the article was published.

Attachment Citations

CSVTable
cited_attachment_id,referencer_id,referencer_type

1598,13635,Bond
1816,14311,Bond
cited_attachment_idreferencer_idreferencer_type
159813635Bond
181614311Bond

Each row in the attachment_citations table represents a relationship between an object and an attachment.

Relationships

Column Source
cited_attachment_id cited_attachments
referencer_id polymorphic

Columns

Column Type Description
cited_attachment_id int foreign key to cited_attachments table
referencer_id int foreign key to table determined by referencer_type value
referencer_type string type of object referencing the attachment

Cited Attachments

CSVTable
id,ref_id,title,url

1132,F1132,Verapamil FDA label,//s3-us-west-2.amazonaws.com/drugbank-stage/cite_this/attachments/files/000/001/132/original/Verapamil_FDA_label.pdf?1534363654
1133,F1133,Australian prescriber: P-glycoprotein and its role in drug-drug interactions,//s3-us-west-2.amazonaws.com/drugbank-stage/cite_this/attachments/files/000/001/133/original/Australian_prescriber.pdf?1534364121
idref_idtitleurl
1132F1132Verapamil FDA label//s3-us-west-2.amazonaws.com/drugbank-stage/cite_this/attachments/files/000/001/132/original/Verapamil_FDA_label.pdf?1534363654
1133F1133Australian prescriber: P-glycoprotein and its role in drug-drug interactions//s3-us-west-2.amazonaws.com/drugbank-stage/cite_this/attachments/files/000/001/133/original/Australian_prescriber.pdf?1534364121

A list of attached files that were used as references for this item.

Cited attachment details are found in the cited_attachments table.

Columns

Column Type Description
id int primary key
ref_id string Identifier for the attachment being referenced. This is unique across all reference types.
title string The title of the attachment.
url string The url to download the attachment from.
CSVTable
cited_external_link_id,referencer_id,referencer_type

38,5,Drug
49,5,Drug
cited_external_link_idreferencer_idreferencer_type
385Drug
495Drug

Each row in the external_link_citations table represents a relationship between an object and an external link.

Relationships

Column Source
cited_external_link_id cited_external_links
referencer_id polymorphic

Columns

Column Type Description
cited_external_link_id int foreign key to cited_external_links table
referencer_id int foreign key to table determined by referencer_type value
referencer_type string type of object referencing the external link
CSVTable
id,ref_id,url,name

1,L1,http://www.freepatentsonline.com/EP1790656.html,Link
38,L38,http://www.genome.jp/dbget-bin/www_bget?D00742,Link
idref_idurlname
1L1http://www.freepatentsonline.com/EP1790656.htmlLink
38L38http://www.genome.jp/dbget-bin/www_bget?D00742Link

A list of websites that were used as references for this item.

Cited external link details are found in the cited_external_links table.

Columns

Column Type Description
id int primary key
ref_id string Identifier for the link being referenced. This is unique across all reference types.
url string The url of the website.
name string Name or short description of the referenced web page.

Textbook Citations

CSVTable
cited_textbook_id,referencer_id,referencer_type,pages,chapter,chapter_author

338,34143,Bond,,,
238,25956271,StructuredDrugInteraction,,,
cited_textbook_idreferencer_idreferencer_typepageschapterchapter_author
33834143Bond
23825956271StructuredDrugInteraction

Each row in the textbook_citations table represents a relationship between an object and an textbook.

Relationships

Column Source
cited_textbook_id cited_textbooks
referencer_id polymorphic

Columns

Column Type Description
cited_textbook_id int foreign key to cited_textbooks table
referencer_id int foreign key to table determined by referencer_type value
referencer_type string type of object referencing the textbook
pages string Pages referenced.
chapter string Chapter of the textbook being referenced.
chapter_author string Author(s) of the referenced chapter.

Cited Textbooks

CSVTable
id,ref_id,isbn,title,authors,edition,publisher,year,book_format,ean

238,T238,,XPharm: The comprehensive Pharmacology Reference,Scholar E.,,Elsevier,2007,,
338,T338,978-1-84973-828-6,New horizons in predictive drug metabolism and pharmacokinetics,Wilson A.,,The Royal Society of Chemistry,2016,,
idref_idisbntitleauthorseditionpublisheryearbook_formatean
238T238XPharm: The comprehensive Pharmacology ReferenceScholar E.Elsevier2007
338T338978-1-84973-828-6New horizons in predictive drug metabolism and pharmacokineticsWilson A.The Royal Society of Chemistry2016

A list of textbooks that were used as references for this item.

Cited textbook details are found in the cited_textbooks table.

Columns

Column Type Description
id int primary key
ref_id string Identifier for the textbook being referenced. This is unique across all reference types.
isbn string ISBN identifying the textbook.
title text Title of the textbook.
authors string Authors of the textbook.
edition string Referenced edition of the textbook.
publisher string Publisher of the textbook.
year string Year the textbook was published.
book_format string The format of the textbook.
ean string European Article Number for the textbook.