ZINC - A free database for virtual screening

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.

Please contact vendor to check delivery times for these compounds. Typically delivery in less than 10 weeks, perhaps much less, but please check!

Vendor Information Name Email Phone Fax	Catalog Information Source entries Version/Date	ZINC Information Loaded Filtered Sole source Depleted	Diversity Information Cluster represent- atives at a given Tanimoto cutoff
Aronis (Make on Request) rakishev at aronis.ru p.+7 926 5780336 f.+7 495 4265336	196047 2008.4	49166 16312 11925 NYA	90%:8825 80%:1989 70%:693 60%:303
Enamine-REAL enamine at enamine.net p.+380 44 537 3218 f.+380 44 537 3253	6500000 2006.6	3921683 65000 3483501 NYA	90%:108702 80%:42221 70%:11028 60%:1891
Life Chemicals (Virtual) sales at lifechemicals.com p.+1 905 634 5212 f.+1 905 634 4719	389066 2006.5	358398 13630 246920 NYA	90%:21323 80%:4132 70%:1097 60%:354
Otava (Virtual) info@otavachemicals.com p.(+380 44) 2522389 f.(+380 44) 2522458	149607 2006.5	download 8802 6453 1371 NYA	90%:N/A 80%:N/A 70%:N/A 60%:N/A
Vitas-M (Virtual) boerrigter at vitasmlab.com p.+31 (0) 55 50 500 33 f.+31 (0) 55 50 500 34	235784 2006.4	243901 6453 210863 NYA	90%:39750 80%:12732 70%:4628 60%:1711

The following limits are in effect:

Molecules per mol2 or SDF format file: 100,000
Entries per flexibase file 20,000
Typical size of mol2/sdf/flexibase files: 20 to 100 MB
Number of large files that may be downloaded concurrently: 2

In the downloads above, we offer four formats: SMILES, mol2, SDF, and flexibase formats. Most docking programs we know of use mol2. We urge you to not download Flexibaseunless you are using DOCK3.5.54.

We have generated protonated forms in 3 pH ranges. The reference structure ("ref") is a single representative structure at pH 7. The middle pH range ("mid") contains additional protonated forms obtained by titrating protons with pKa between 5.75 and 8.25. The low pH range ("lo") contains additional protonated forms between pH 4.5-7 and the high pH range ("hi") contains additional protonation forms between pH 7-9.5.

Databases are divided into chunks for easier download. mol2 and sdf slices are 100MB or less uncompressed. Flexibase are 160MB or less uncompressed.

To download all files in the usual pH range (5.75-8.25) use "Usual". To download databases for metalloenzymes use "Metal", which adds the pH range 7-9.5 to usual above. For the entire pH range 4.5-9.5 please use "All".

We also offer tables of Molecular Properties, purchasing information, and Inchi files.

Last updated: Sept 5, 2006 by jji at cgl.ucsf.edu.

A product of BCIRC, the Bioinfomatics and Chemical Informatics Research Center @ UCSF. Last updated May 6, 2008. bug reports to support at docking.org; comments to comments at docking.org; questions and discussion to blaster-fans at docking.org.