CartBlanche

Welcome to Cartblanche22, an interface to ZINC-22. ZINC-22 is a free database of commercially-available compounds for virtual screening. ZINC-22 focuses on make-on-demand ("tangible") compounds from a small number of large catalogs: Enamine, WuXi and Mcule. Our sister database, ZINC20 focuses on smaller catalogs. ZINC-22 currently has about 37 billion molecules in 2D and 4.5 billion in 3D.

Cartblanche allows you to:

• Search for individual molecules by similarity, substructure or patterns. We call this Analog By Catalog.
• Select parts of available chemical space by heavy atom count (HAC), lipophilicity (calculated logP), net molecular charge, and format (mol2, sdf, pdbqt, smiles and db2) in 2D or 3D
• Obtain scripts that help you download or otherwise access the database.
• Look up molecules by supplier code, ZINC ID, SMILES.
• Prioritize compounds for purchase using a shopping cart.

Cartblanche is provided by the Irwin and Shoichet Laboratories in the Department of Pharmaceutical Chemistry at the University of California, San Francisco (UCSF). We thank NIGMS for financial support (GM71896 and GM133836).

To cite CartBlanche22 (ZINC-22), please reference: Irwin, JCIM, 2022, submitted. https://doi.org/10.26434/chemrxiv-2022-82czl
You may also wish to cite Irwin, Tang, Young, Dandarchuluun, Wong, Khurelbaatar, Moroz, Mayfield, Sayle, J. Chem. Inf. Model 2020. https://pubs.acs.org/doi/10.1021/acs.jcim.0c00675.
Or Sterling and Irwin, J. Chem. Inf. Model, 2015 http://pubs.acs.org/doi/abs/10.1021/acs.jcim.5b00559.

ZINC-22 is free to use for everyone, but you may not redistribute major portions without the express written permission of John Irwin, chemistry4biology@gmail.com

Caveat Emptor: ZINC-22 is made publicly available in the hope that it will be useful, but you must use it at your own risk.