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These databases have been provided to us under collaborative agreements with each respective vendor. Molecules in the original catalogs may not appear in ZINC because they do not pass our filters, or they have not been processed yet. ZINC may be used free of charge for research by individuals and institutions. Whereas you are free to share the results of a ZINC search or a screen of molecules from ZINC, you may not redistribute major portions of ZINC without the express written permission of John Irwin. Additional usage notes may be found below the table.
Annotation ClassNumber of annotations
ChEMBL 1316076
In the downloads above, files on the line beginning with 1: include a single representation of each substance. Files on the line beginning with a 2: include multiple representations of each substance. This includes multiple protonation states (we aim to sample between pH 5.0 and 9.5) as well as multiple tautomeric forms. ZINC numbers refer to molecules at the substance level, so a single ZINC catalog number may appear multiple times in the 2: files, but only once in the 1: files.

The flexibase format files are only read by the DOCK3.5.54 and the DOCK5.2 software programs (or later versions thereof).

A product of BCIRC, the Bioinfomatics and Chemical Informatics Research Center @ UCSF. Last updated Aug 6, 2009. questions and discussion to zinc-fans at docking.org; bug reports to support at docking.org; any other correspondence to comments at docking.org. Terms of use. Privacy policy.