Welcome to ZINC15 Genes!

This is the by-gene (i.e. molecular targets, gene products) static exports of ZINC15. We refresh exports monthly or better, and each file below is dated.

Caveat Emptor: We do not guarantee the quality of any molecule for any purpose and take no responsibility for errors arising from the use of this database. ZINC is provided in the hope that it will be useful, but you must use it at your own risk.

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 chemistry4biology at gmail.com.

ZINC 15 - By Gene

Notes:

Exports by date, current version indicated, we may delete old versions at any time
One directory for each of 3311 genes having ligands in ChEMBL21. Note, about 600 genes have no ligands. They are here to remind you that there are ligands in ChEMBL which you can find if you go back to it, but they did not survive our processing pipeline (e.g. <= 10uM)
Each diretory contains:
- gene.forsale.smi - annotated compounds for sale.
- gene.predictions.txt - predicted compounds. Each row is smiles,zinc_id,tranche, purchasability, reactivity, gene, pSEA, MaxTc
- gene.smi - annotated ligands including those not for sale
- gene.tc20.smi - cluster representatives at butina clustering 20% (ECFP4).
- gene.tc35.smi - cluster reps at 35% Tc

-- John Irwin, June 2, 2017

Name	Last modified	Size

Parent Directory		-
2017-08-01/	2024-09-16 15:44	-