Inside the DrugBank XML download: one drug record, element by element
The DrugBank full database XML is one file with a drug element per entry, described by the drugbank.xsd schema. Each drug carries a type of small molecule or biotech, created and updated dates, and a primary drugbank-id of DB plus five digits, followed by secondary IDs left by merged entries and older formats such as APRD, BIOD, BTD, EXPT and NUTR. Salts get DBSALT IDs and metabolites DBMET IDs.
Identity. Name, description, CAS number, UNII, average and monoisotopic mass, physical state, groups (approved, investigational, experimental, withdrawn, illicit, nutraceutical, vet_approved), synonyms tagged by language and coder, international brands with their company, mixtures, salts, a chemical taxonomy from kingdom to direct parent, categories with MeSH IDs, ATC codes that carry all four parent levels, and AHFS codes.
Pharmacology. Indication, pharmacodynamics, mechanism of action, toxicity, metabolism, absorption, half-life, protein binding, route of elimination, volume of distribution and clearance arrive as curated prose, not numbers. Calculated properties add logP, logS, pKa, polar surface area, SMILES, InChI, InChIKey and Rule of Five; experimental ones add melting point, water solubility and caco2 permeability.
Proteins. Targets, enzymes, carriers and transporters share one shape: name, organism, actions such as inhibitor or substrate, a known-action flag of yes, no or unknown, references, and a polypeptide with UniProt ID, gene name, cellular location, Pfam and GO terms and sequence. Enzymes add inhibition and induction strength. Pathways carry SMPDB IDs, reactions map a parent compound to its metabolite with the enzyme responsible, and SNP effects carry rs-ID, allele and PubMed ID.
Interactions and market. A drug-interaction is a partner DrugBank ID, its name and one sentence of description; food interactions are short advice lines. Products list labeller, NDC, DPD and EMA codes, marketing dates, dosage form, strength, route, FDA application number and generic or OTC flags, beside prices with currency, patents with expiry and pediatric extension, and external identifiers for PubChem, ChEMBL, ChEBI, KEGG, PharmGKB, BindingDB, ZINC and RxCUI.