UCSF

ChemBridge

Introduction

ChemBridge Corporation is a global provider of enabling chemistry products and contract research services for small molecule drug discovery. ChemBridge's extensive portfolio includes over 1,000,000 diverse and target-focused screening compounds, 14,000 chemical building blocks, our Hit2Lead.com on-line chemical store, and high-end, research-intensive custom library and synthetic/medicinal chemistry services. ChemBridge's research products and services are supported by an experienced, dedicated and friendly customer service and project management team at our San Diego headquarters and by ChemBridge's impeccable, 20-year track record of innovation, quality and deliverability.

Contact Information

Website
http://www.chembridge.com
Email
support@chembridge.com
Phone
858 451 7400
Fax
858 451 7401

ZINC Subset Overview

Last updated
2014-03-14
Source catalog size
1,002,117
Number filtered out
8,713
Upload to PubChem?
Yes
Purchasability
Items In Stock

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mol2 unix
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Win download
mol2 windows
SDF windows
Flexibase windows [Scripts to download database files on Windows]

Chemical Diversity and Clustering

We assess the chemical diversity of a subset by clustering the molecules. First, we sort ligands by increasing molecular weight. Then, we use the SUBSET 1.0 algorithm ( Voigt JH, Bienfait B, Wang S, Nicklaus MC. JCICS, 2001, 41, 702-12) to progressively select compounds that differ from those previously selected by at least the Tanimoto cutoff, using ChemAxon default fingerprints. The resulting representatives have two interesting properties:

  • 1) Each representative differs from all the others by at least the Tanitmoto cutoff and
  • 2) All the molecules in the subset are within the Tanimoto cutoff of at least one representative.
Thus the representatives can be said to "cover" the chemical space of the subset at a given Tanimoto level. N/A indicates that clustering is pending.

Tanimoto Cutoff Level 60% 70% 80% 90% 100%
Number of Representatives 0 0 0 0 1,352,394

Physical Property Distributions

We compute the physical properties of each molecule in the subset, and graph them below.   Download Calculated Physical Properties
 

Tab-delimited information files

Ready-to-dock molecular files

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Format Reference(pH 7) Mid(pH 6-8) High(pH 8-9.5) Low(pH 4.5-6) Download
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SMILES All All All All
MOL2 0 1 2 3 4 5 6 7 8 9 10 0 1 2 0 1 0 1 Single Usual Metals All Single Usual Metals All
SDF 0 1 2 3 4 5 6 7 8 9 10 0 1 2 0 1 0 1 Single Usual Metals All Single Usual Metals All
Flexibase Not Available Not Available Not Available Not Available