Hsp90 (heat shock protein 90) is a highly abundant and ubiquitous molecular chaperone which plays an important role in the folding of newly synthesized proteins or stabilizing and refolding denatured proteins after stress. Its expression is associated with many types of tumors including breast cancer, pancreatic carcinoma, human leukemia and others.

Therefore, Hsp90 inhibition provides important pharmacological platform for anticancer therapy. Also, in the last years, Hsp90 has become an interesting therapeutic target in neurodegenerative disorders, and in the development of anti-virals and anti-protozoan infections.

The Hsp90 Targeted Library (648 compounds in total) is a special screening collection containing compounds with predicted Hsp90 inhibiting activity. The library has been carefully designed with combined approach that included application of two independent pharmacophore models and molecular docking. The first model was based on crystal structure of human Hsp90 N-terminal domain (PDB ID: 2YKI). The second one was a 3D-pharmacophore model based on the training set of known Hsp90 inhibitors taken from the ChEMBL database. Common top-scored compounds resulted from application of both models were further docked in crystal structure of human Hsp90 N-terminal domain (PDB ID: 2YK9). Final selection of compounds has been made with docking score cut-off filtering, inspection of intermolecular hydrophobic contacts and hydrogen bonds with key active site’s residues.

This library comprises drug-like compounds only and provides an excellent basis for cancer research and drug discovery.

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