Kallikrein 6 Targeted Library
     
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Kallikrein 6 Targeted Library

Kallikrein 6 Targeted LibrariesKallikrein 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 (648 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 сollection 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.

 

All compounds are in stock, cherry-picking is available.

The Kallikrein 6 Targeted Library (DB, SD, XLS, PDF format) as well as the price-list is available on request. Feel free to contact us or use on-line form below to send an inquiry if you are interested to obtain this library or if you need more information.

 

 

 


The summary of the Kallikrein 6 Targeted Library characteristics:

Molecular Weight Number of Rotatable Bonds Calculated logP Calculated logS PSA Fraction of Sp3-Hybridized Carbons Number of Hydrogen Bond Donors Number of Hydrogen Bond Acceptors Number of Rings Number of Aromatic RingsNumber of Halogen Atoms


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