Kallikrein 6 (KLK6, hK6, Bssp, Klk7, PRSS18, PRSS9, SP59, kallikrein related peptidase 6) plays an important role in various physiological processes. Disorders of KLK6 activity are observed at cancer and neurodegenerative diseases, such as Alzheimer’s disease and multiple sclerosis. Therefore, small molecule compounds modulating kallilrein 6 activity may have a significant therapeutic potential.

OTAVAchemicals offers Kallikrein 6 Targeted Library (559 compounds in total). It is a special screening collection containing drug-like compounds with predicted inhibiting activity against KLK6. The library has been designed with two receptor-based approaches – molecular docking and pharmacophore screening.

Six pharmacophore models with different combinations of pharmacophore features and excluded volumes (defined on hydrogen atoms of the amino acid residues of the substrate-binding site) were constructed using crystal of kallikrein 6 with inhibitor (PDB ID: 3VFE). OTAVAchemicals drug-like compound Collection was screened against these models and also docked in the same crystal structure. Top-scored compounds resulted from pharmacophore screening were crossed with top-scored compounds obtained with docking. Final selection of compounds has been made with inspection of intermolecular hydrophobic contacts and hydrogen bonds with key substrate-binding sites residues.

This library provides an excellent basis for drug discovery projects related with kallikrein 6.

The summary of the Kallikrein 6 Targeted Library characteristics:

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