The database contains 190k small molecules divided into 23 sub libraries each focused at a specific target.
According to the recent studies, molecules acting on a particular target or class of targets usually have characteristic moieties (PF) containing key binding points responsible for activity, e.g. hinge-binding fragments. We used this principle for the statistical analysis of the reported active molecules and corresponding targets for the annotation of pre-filtered ChemDiv in house collection.
The library includes the following targets: Enzymes: Aminoacyltransferase, Hydrolases, Isomerases, Kinases, Ligases, Lyases, Oixireductases, Phosphatases, Proteases, Transferases, Phosphodiesterases; Membrane Receptors: βAmyloid A4 protein, Family A GPCR, Family B GPCR, Family C GPCR, Frizzled family GPCR, Taste family GPCR, σOpioid receptor, Thrombopoietin receptor; Ion channels: Voltage-gated, Ligand-gated; Epigenetic regulator.
The list of subsets:
Aminoacyltransferases (3008 compounds)
Beta amyloid A4 protein (4617 compounds)
Epigenetics (9196 compounds)
GPCR Family A (24763 compounds)
GPCR Family B (9320 compounds)
GPCR Family С (5071' compounds)
GPCR Frizzled family (3434 compounds)
GPCR Taste family (2675 compounds)
Hydrolases (14588 compounds)
Isomerases (1206 compounds)
Kinases (18350 compounds)
Ligand-gated (9028 compounds)
Ligases (11828 compounds)
Lyases (19530 compounds)
Oxidoreductases (8812 compounds)
Phosphatases (15354 compounds)
Phosphodiesterases (13154 compounds)
Proteases (22863 compounds)
Sigma Opioid receptors (8724 compounds)
Thrombopoietin receptors (4908 compounds)
Toll-like and Il-1 receptors (3536 compounds)
Transferases (23001 compounds)
Voltage-gated (17952 compounds)
The library is based on ChemDiv’s database of molecules annotated by target (or target class) and activity (ChEMBL hierarchy, activity ≤10 μM); it contains more than 800K molecules and 6M activity records. Selection of target classes with a statistically significant number of active molecules.