liminfoDrugBank Reference
Free reference guide: DrugBank Reference
About DrugBank Reference
The DrugBank Database Reference is a comprehensive guide to the DrugBank pharmaceutical knowledge base, covering over 15,000 drug entries including FDA-approved and experimental compounds. It details the DrugBank ID system (DB + 5-digit number), drug groups (approved, experimental, investigational, withdrawn), and drug types (small molecule, biotech, antibody, vaccine, gene therapy).
This reference covers pharmacological data fields (indication, mechanism of action, ADMET properties), drug targets (UniProt ID, gene name, action types), drug-drug and drug-food interactions, chemical properties (SMILES, InChI, LogP, PSA, Lipinski Rule of 5), external identifiers (CAS, PubChem, ChEBI, ChEMBL, KEGG, RxNorm, ATC codes), and pharmacogenomics (CYP2D6, CYP2C19, VKORC1, HLA-B*5701 variants).
It also provides guidance on accessing DrugBank data through XML downloads, REST API endpoints, Python parsing scripts, clinical trial linkages, drug mixture information, and biointeraction network visualization with tools like Cytoscape for drug repurposing research.
Key Features
- DrugBank ID system and drug classification (approved, experimental, withdrawn, biotech)
- Pharmacology fields including indication, mechanism of action, and ADMET profiles
- Drug target information with UniProt IDs, gene names, and action types (inhibitor, agonist, antagonist)
- ATC code hierarchy and therapeutic drug categorization system
- Chemical properties: molecular formula, SMILES, InChI, LogP, PSA, and Lipinski Rule of 5
- Pharmacogenomics data for CYP2D6, CYP2C19, VKORC1, HLA-B*5701, and UGT1A1 variants
- DrugBank XML data structure and Python parsing examples for bulk data access
- REST API endpoints for drug search, interaction queries, and target information retrieval
Frequently Asked Questions
What is a DrugBank ID and how is it structured?
A DrugBank ID follows the format DB + 5-digit number (e.g., DB00945 for Aspirin, DB00316 for Acetaminophen). Salt forms use the DBSALT prefix. These IDs serve as unique identifiers across the database linking to pharmacological, chemical, and clinical data.
What drug target information does DrugBank provide?
DrugBank classifies targets into four types: Target (primary pharmacological), Enzyme (metabolic), Transporter, and Carrier. Each target entry includes UniProt ID, gene name, organism, action type (inhibitor, agonist, antagonist), and whether the pharmacological action is known.
How does the ATC classification system work in DrugBank?
The WHO ATC (Anatomical Therapeutic Chemical) system uses a 5-level hierarchy: anatomical group (e.g., N = Nervous system), therapeutic subgroup (N02 = Analgesics), pharmacological subgroup, chemical subgroup, and specific chemical substance (N02BA01 = Acetylsalicylic acid).
What pharmacogenomics data is available?
DrugBank links SNP variants to drug responses: CYP2D6 variants affect Codeine metabolism, CYP2C19*2 reduces Clopidogrel efficacy, VKORC1 variants require Warfarin dose adjustment, HLA-B*5701 predicts Abacavir hypersensitivity, and UGT1A1*28 increases Irinotecan toxicity risk.
What chemical properties does DrugBank store?
Each drug entry includes molecular formula, molecular weight, SMILES notation, InChI identifier, LogP (lipophilicity), polar surface area (PSA), hydrogen bond donors/acceptors, and Lipinski Rule of 5 compliance. Experimental properties include solubility, melting point, pKa, and Caco-2/BBB permeability.
How can I access DrugBank data programmatically?
DrugBank offers a REST API with endpoints for drug lookup (/drugs/{id}), search (/drugs?q=name), interactions (/interactions/{id}), and targets (/targets/{id}). For bulk access, the full XML database can be downloaded and parsed using Python ElementTree with the DrugBank namespace.
What ADMET data does DrugBank include?
ADMET profiles cover Absorption (oral bioavailability), Distribution (volume of distribution, protein binding), Metabolism (CYP enzyme substrates/inhibitors/inducers), Excretion (half-life, clearance), and Toxicity (LD50, hepatotoxicity, cardiotoxicity). CYP3A4, CYP2D6, and CYP2C9 interactions are commonly detailed.
How are drug-drug interactions represented?
DDI entries include the interacting drug pair, a description of the mechanism and clinical effect, and a severity level. Drug-food interactions are also cataloged, such as Warfarin with vitamin K foods, MAOIs with tyramine, and Simvastatin with grapefruit juice.