unichem-database
UniChem Database
Overview
UniChem is a chemical structure cross-referencing service from EMBL-EBI that links compound records across 50+ public chemistry databases using InChI-based identifiers. It maps a single chemical entity to its corresponding IDs in ChEMBL, DrugBank, PubChem, ChEBI, PDB, KEGG, and many others. Access is via a free REST API at https://www.ebi.ac.uk/unichem/api/v1/ — no authentication required.
When to Use
- Translating a ChEMBL compound ID to a PubChem CID, DrugBank accession, or ChEBI ID for cross-database analysis
- Resolving an InChIKey to all database sources where a compound appears
- Finding all structurally related compounds (same connectivity, different stereochemistry/salts) across databases using connectivity search
- Validating compound identity across sources before merging datasets from multiple databases
- Building a compound cross-reference table for a drug discovery project (linking bioactivity data in ChEMBL to structural data in PDB)
- Checking if a synthesized compound or a vendor compound exists in any public database by InChIKey
- For full bioactivity profiles (IC50, Ki) use
chembl-database-bioactivity; UniChem provides only ID cross-references, not experimental data - For compound property prediction or substructure searching use
pubchem-compound-search; UniChem is for identifier translation only
Prerequisites
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