ZINC Database

ZINC lets you build property-filtered subsets of purchasable compounds and export them for screening or docking. Reach for it when you need buyable molecules in bulk — assembling a focused screening library or a docking-ready candidate pool. For specific hits, ask Ivy in chat for a ZINC lookup: it returns the vendor catalog codes you need to confirm supplier availability and pricing. ZINC lookups run only inside a chat turn; there is no form, job or CLI command for them. See what you can achieve.

What ZINC provides

ZINC is a free resource of commercially available compounds for virtual screening, developed by the Irwin and Shoichet Laboratories at UCSF. The latest major version, ZINC-22, offers unprecedented scale:

• 37+ billion enumerated compounds searchable in 2D (make-on-demand libraries).
• 750+ million purchasable compounds with 3D representations, including ready-to-dock catalogs from Enamine REAL, WuXi GalaXi, and Mcule Ultimate.

The chat lookup works by SMILES or ZINC ID and returns up to 1,000 compounds at a time. A bulk, property-filtered subset (drug-like, fragment-like, lead-like) is a different job: Ivy pulls it from ZINC's CartBlanche22 service and filters it with RDKit in the chat's code workspace, and the guides below show that code. See the quickstart for the full citation and a first search.

Citations

Tingle BI, Tang KG, Castanon M, Gutierrez JJ, Khurelbaatar M, Dandarchuluun C, Moroz YS, Irwin JJ. ZINC-22—A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery. Journal of Chemical Information and Modeling. 2023;63(4):1166-1176. doi: 10.1021/acs.jcim.2c01253

Guides in this section

ZINC-22 operations

Ask Ivy in chat for any of these:

• Search by SMILES — an exact match, or close analogs by graph edit distance (1-4 is the useful range), up to 1,000 results. This is not a Tanimoto similarity or substructure search.
• Look up ZINC IDs — up to 100 IDs at once; returns SMILES, vendor codes and catalog names.
• Check vendor catalog codes — up to 100 codes at once (for example EN300-19380); returns the matching ZINC IDs and SMILES. For prices, Ivy runs a separate vendor price search; see compound procurement.

Where it fits

ZINC compounds feed docking with DiffDock, ADMET screening with ADMET-AI, and synthesis feasibility with AiZynthFinder. It accepts SMILES from PubChem and generative tools for analog search, and its outputs populate the Compound Passport.

FAQ

Read next