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) aronis at aronis.ru p.+79265780336 f.+7 495 4265336	196047 2009.2	254331 16312 94970 NYA	90%:0 80%:1 70%:1 60%:1
Enamine-REAL enamine at enamine.net p.+380 44 537 3218 f.+380 44 537 3253	10722192 2009.2	12475374 7231 11658355 NYA	90%:N/A 80%:N/A 70%:N/A 60%:N/A
IS Chem Tech (Make on Demand) sales at ispharm.com p.+86 21 52682738 f.+86 21 52682739	1217 2009.5	1312 202 11 NYA	90%:984 80%:837 70%:585 60%:344
Life Chemicals (Virtual) sales at lifechemicals.com p.+1 905 634 5212 f.+1 905 634 4719	401013 2009.5	470382 30338 287558 NYA	90%:43030 80%:10011 70%:2154 60%:465
Otava (Virtual) info at otavachemicals.com p.(+380 44) 2522389 f.(+380 44) 2522458	185616 2009.5	248988 11396 122245 NYA	90%:36345 80%:8799 70%:2036 60%:679
Scientific Exchange (make on demand) sales at htscompounds.com p.+1 603 539 7436 f.+1 603 539 7438	345949 2008.8	453884 26607 164197 NYA	90%:67729 80%:21611 70%:7734 60%:2728

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 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.