ZINC Building Blocks - commercially available building blocks based on catalogs ending in bb and bb-v


Zbb are the ZINC Building Blocks. To be included here, the compound must be commercially available in gram quantities for synthesis. It must be available for sale now. Prices vary widely, but costs of 100 to 400 USD per gram are common.

General Information

Created By
c.cat_id in (6,58,62,76,116, 192,250,252,278,297, 302,304,306,311,317,326, 328,332,334,336,343,347, 362,368,370,372,374,389, 447,449,497,503,544,546, 548,550,563,565,600,604, 616,618,620,636,641,643, 648,652,656,672,690, 289,366,391,446,496,499,531,595,665)
Subset ID

ZINC Subset Overview

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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 2,722,012

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 Unix Download Windows
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