PubChem provides information on the biological activities of small molecules. It is a component of NIH's Molecular Libraries Roadmap Initiative.
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Contents of the Data
PubChem Compound: Search unique chemical structures using names, synonyms or keywords. Links to available biological property information are provided for each compound.
PubChem Substance: Search deposited chemical substance records using names, synonyms or keywords. Links to biological property information and depositor web sites are provided.
PubChem BioAssay: Search bioassay records using terms from the bioassay description, for example "cancer cell line". Links to active compounds and bioassay results are provided.
Structure Search: Search PubChem's Compound database using a chemical structure as the query. Structures may be sketched or specified by SMILES, InChI, MOL files, or other formats.