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化合物库

Cathepsin K Targeted Library

 

Cathepsin K (CTSK, CTS02, CTSO, CTSO1, CTSO2, PKND, PYCD) is a lysosomal cysteine protease involved in bone remodeling and resorption. It has a major role in osteoporosis and other bone-related pathologies, cancer, diabetes, obesity and atherosclerosis. Cathepsin K inhibitors show great potential in the treatment of such diseases.

We offer the Cathepsin K Targeted Library. It contains 761 compounds with predicted inhibitory activity against this protease and suitable for the early stage of drug discovery. The library has been designed with receptor-based virtual screening using crystal structure of CTSK (PDB ID: 4X6I). The overall procedure included accurate flexible docking of Drug-like Green Collection into cathepsin K binding pocket. Final selection of compounds has been made with inspection of CTSK active site’s crucial structural determinants for ligand binding, docking scores and intermolecular hydrogen bonds with key active site’s amino acid residues.

The library comprises drug-like compounds only (PAINS compounds is filtered off) and provides an excellent basis for drug discovery projects related to pathologies, caused by abnormal functioning of cathepsin K.

 

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