QED 生物活性化合物
Bioactive Library II is a collection of 1444 compounds with annotated biological activity. This collection is based on Bioactive Library I and contains compounds with sub-one micromolar activity coefficient values only.
Nowadays, several rules and equations are commonly used for the description of the "attractiveness" of molecules for successive research in medicinal chemistry. One of them is the quantitative estimate of drug-likeness(QED) parameter proposed by Bickerton et al in 2012. It is a desirability function of several parameters: molecular weight, octanol-water partition coefficient, polar surface area, number of hydrogen bond donors and acceptors, number of rotatable bonds, number of aromatic rings, and number of chemical alerts(undesirable structural fragments). QED parameter is also known as a measure of the “chemical beauty” of the molecule and can take values from 0 to 1. More than 75% of orally bioavailable drugs have QED values greater than 0.50 and their median value is 0.65 (Warner et al). Also, it was proved that drugs with high QED values have greater absorption and bioavailability score(T.J. Ritchie et al). So this parameter can be used for the prediction of important pharmacological properties of potential hits for HTS.
We offer a library of “chemically beautiful” bioactive compounds, where we have selected 2071 compounds with QED values greater than 0.70 and sub-ten micromolar activity coefficient values.
Related terms: G protein-coupled receptor, GPCR, carbonic anhydrase, ligand-gated ion channels, catecholamine turnover, receptor tyrosine kinase, RTK, nRTK, eicosanoid turnover
Distribution of molecules from the QED Bioactive library according to their QEDw.
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Highlights
QEDw = 0.92
QEDw = 0.87
QEDw = 0.72
Product Features
A set of 2071 chemically beautiful bioactive molecules with QED value greater than 0.70 and sub-10 micromolar activity coefficient values for HTS/HCS programs.
The library is composed of ligands that target the most major pharmaceutically relevant targets.
The library covers novel promising preclinical lead compounds, clinical candidates and approved drugs.
Calculated structural diversity of the collection: 0.83.
Comprehensive documentation with structures, trivial names, synonyms, activity coefficient values, types of action on target and references to original literature.
NMR and LCMS validated purity.
All the compounds are available in stock for hit follow-up.
The library is continuously updated.
Product Details
Format: 10 - 100 µL of 10 mM DMSO stock solutions; dry powders (1 mg);
Container: 384-well microplates;
Storage: - 18 °C;
Shipping: Dry ice.
Utility
High throughput screening (HTS);
High content screening (HCS);
Cherry picking.
