Overview

The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information. Unknown values are coded as zero.

Wishart DS, Knox C, Guo AC, Shrivastava S, Hassanali M, Stothard P, Chang Z, Woolsey J. DrugBank: a comprehensive resource for in silico drug discovery and exploration. Nucleic Acids Res. 2006 Jan 1;34(Database issue):D668-72. 16381955

Explore Structure




Index Type Example Value
0 dict { }
... ... ...
Index Type Example Value
0 str "approved"
... ... ...
Index Type Example Value
0 str "B01AE02"
... ... ...
Index Type Example Value
0 str "Antithrombins"
... ... ...
Index Type Example Value
0 dict { }
... ... ...
Index Type Example Value
0 str "inhibitor"
... ... ...
Index Type Example Value
0 str "10505536"
... ... ...
Key Type Example Value Comment
"category" str "target"
"entrez gene id" str "2147"
"pubmed ids" list [ ]
"actions" list [ ]
"known action" str "yes"
"organism" str "Human"
"uniprot id" str "P00734"
Key Type Example Value Comment
"water solubility" str "" Maximum possible concentration of a substance dissolved in water. Reported in either mg/mL or g/L.
"isoelectric point" float 4.04 Dissociation constant (pKa) if small molecule, pH at which protein has no charge (if protein drug)
"logp" int 0 Predicted water/octanol partition coefficient.
"caco2 permeability" int 0 Caco-2 permeability coefficients
"logs" str "" Predicted LogS (water solubility).
"pka" int 0 Dissociation constant (pKa) if small molecule, pH at which protein has no charge (if protein drug)
"boiling point" int 0 Boiling point in degrees Celsius
"hydrophobicity" float -0.777 Water/octanol partition coefficient (if small molecule) or hydrophobicity score (Gravy score) if protein/peptide.
"molecular formula" str "C287H440N80O110S6" Chemical formula describing atomic or elemental composition
"molecular weight" float 6963.425 Molecular weight in g/mol, determined from molecular formula or sequence
"melting point" float 65.0 Melting point in degrees Celsius
Key Type Example Value Comment
"inchikey" str "" An abbreviated version of the full InChi. If not available, it is coded as an empty string. More information is available here.
"name" str "Lepirudin" The name of the drug.
"proteins" list [ ]
"properties" dict { }
"atc codes" list [ ] WHO drug classification system (ATC) identifiers
"groups" list [ ] Can be one or more of "approved", "vet approved", "nutraceutical", "illicit", "withdrawn", "investigational", and "experimental".
"inchi" str "" The IUPAC International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard and human-readable way to encode molecular information and to facilitate the search for such information in databases and on the web. Initially developed by IUPAC and NIST from 2000 to 2005, the format and algorithms are non-proprietary. If not available, it is coded as an empty string. More information is available here.
"type" str "biotech" How the drug was created.
"id" str "DB00001" A unique identified for this drug.
"categories" list [ ] Therapeutic category or general category of drug (anti-convulsant, antibacterial, etc.).

Downloads

Download all of the following files.

Usage

This library has 1 function you can use.
import drug_bank
list_of_drug = drug_bank.get_drugs()
Additionally, some of the functions can return a sample of the Big Data using an extra argument. If you use this sampled Big Data, it may be much faster. When you are sure your code is correct, you can remove the argument to use the full dataset.
import drug_bank
# These may be slow!
list_of_drug = drug_bank.get_drugs(test=True)

Documentation

 drug_bank.get_drugs(test=False)

Returns data about all the drugs in the database.