ZINC Vendors - Virtual - i.e. Synthesized on request

ZINC Database by Vendor - Synthesis on Request
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.

ZINC Database by Vendor - Synthesis on Request

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 - 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 representatives at a given Tanimoto cutoff
Enamine-REAL enamine@enamine.net p.+380 44 537 3218 f.+380 44 537 3253	3000000 2006.6	download 1975224 0 1641047 NYA	90%:N/A 80%:N/A 70%:N/A 60%:1607
Life Chemicals (Virtual) sales@lifechemicals.com p.+1 905 634 5212 f.+1 905 634 4719	100000 2006.5	download 248359 0 156324 NYA	90%:16208 80%:3409 70%:961 60%:317
Otava (Virtual) info@otavachemicals.com p.(+380 44) 2522389 f.(+380 44) 2522458	5000 2006.5	download 4342 0 2397 NYA	90%:N/A 80%:N/A 70%:N/A 60%:N/A

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.