Drug compound database?

Do you want a general overview or recommendations for a specific use case? Here are the most widely used drug/compound databases, with what they’re best for:

- DrugBank (drugbank.ca)
- Curated data on approved, investigational, and experimental drugs; drug-target interactions; mechanisms; 3D structures and SMILES/InChI.
- Great for pharmacology and mechanism data.

- PubChem (pubchem.ncbi.nlm.nih.gov)
- Large, open repository of chemical structures, properties, spectra, and bioassay data.
- Excellent for broad searching, structure-based queries, and bulk downloads.

- ChEMBL (ebi.ac.uk/chembl)
- Structured, curated bioactivity data for small molecules; targets, potencies (IC50/Ki/EC50), and assays.
- Ideal for medicinal chemistry and SAR work.

- ChEBI (ebi.ac.uk/chebi)
- Ontology-driven database of chemical entities with nomenclature and structural information.
- Useful for standardized chemical concepts and taxonomy.

- ZINC (zinc15.docking.org)
- Large library of purchasable compounds with 3D conformers; good for virtual screening and docking.
- Helpful if you’re compiling libraries for screening.

- KEGG DRUG (genome.jp/kegg/drug)
- Curated information on approved drugs with pathway context; links to targets and diseases.
- Useful for systems-level and pathway analyses.

- BindingDB (bindingdb.org)
- Public collection of measured protein-ligand binding affinities (Ki, IC50, etc.).
- Great for quantitative SAR and target-specific data.

- Therapeutic Target Database (TTD)
- Information on drug targets and the drugs that modulate them; includes target-disease associations.
- Good for target-focused drug discovery work.

- ChemSpider (chemspider.com)
- Large, community-curated aggregator of chemical structures from many sources; free search with multiple identifiers.
- Handy for quick structure searches and cross-referencing sources.

- PDB Ligand / PDBbind (rcsb.org)
- 3D structures of protein-ligand complexes from the Protein Data Bank; useful for structure-based drug design.

Tips for choosing
- For broad chemical data with many search options: PubChem and ChemSpider.
- For curated pharmacology and mechanism: DrugBank.
- For target-centric drug discovery and potency data: ChEMBL and BindingDB; TT D for targets.
- For large screening libraries and 3D conformations: ZINC.
- For pathway context and approved drugs in biology: KEGG DRUG.

APIs and bulk data
- PubChem PUG-REST and ChEMBL web services are good for programmatic access.
- DrugBank access varies; check licensing for bulk or programmatic use.
- Many databases offer bulk downloads or periodic data dumps; review licenses if you plan to reuse data.

What are you trying to do exactly? Examples:
- Find data on a specific drug’s targets and mechanisms.
- Retrieve all compounds active against a particular target.
- Build a small-molecule library for virtual screening.
- Get 3D structures for docking.

Tell me your use case, and I can tailor a short list of databases, plus step-by-step search tips and direct links.