UCSF

Boutique Leads

Teague, Davis, Leeson, Oprea, Angew Chem Int Ed Engl. 1999 Dec 16;38(24):3743-3748.

General Information

Created By
jji at cgl.ucsf.edu
Critieria
p.mwt <= 350 and p.mwt >= 250 and p.xlogp <= 3.5 and p.rb <= 7
Subset ID
41

ZINC Subset Overview

Last Updated
2012-12-24
Subset Size
5,114,169
Benign functionality only?
No filtering done

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Sample molecules
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Unique Substances
Unix download
MOL2
SDF
Flexibase [Scripts to download database files to Linux/MacOS]
Windows download
MOL2
SDF
Flexibase [Scripts to download database files to 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 100%
Number of Representatives 5,114,169

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

More about this.
Format Reference(pH 7) Mid(pH 6-8) High(pH 8-9.5) Low(pH 4.5-6) Download Unix Download Windows
SMILES All All All All
MOL2 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 8 0 1 2 3 4 Single Usual Metals All Single Usual Metals All
SDF 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 8 0 1 2 3 4 Single Usual Metals All Single Usual Metals All
Flexibase Not Available Not Available Not Available Not Available