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.
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:
|Tanimoto Cutoff Level||100%|
|Number of Representatives||2,722,012|
We compute the physical properties of each molecule in the subset, and graph them below.
Download Calculated Physical Properties
|Format||Reference(pH 7)||Mid(pH 6-8)||High(pH 8-9.5)||Low(pH 4.5-6)||Download Unix||Download Windows|
|MOL2||Not Available||Not Available||Not Available||Not Available|
|SDF||Not Available||Not Available||Not Available||Not Available|
|Flexibase||Not Available||Not Available||Not Available||Not Available|