SARS-CoV-2 NSP16 Targeted Library
     
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SARS-CoV-2 NSP16 Targeted Library

SARS-CoV-2 NSP16 Targeted Library2′-O-methyltransferase (2′-O-MTase, non-structural protein 16, nsp16) provides the viral mRNA with the ability to camouflage and obscure itself from the host cell, thus preventing recognition and activation of the host immune response which is essential for successful viral infection. Therefore, this protein can act as potential drug target for the SARS-CoV-2.

OTAVAchemicals offers SARS-CoV-2 2′-O-methyltransferase (NSP16) Targeted Library, which contains 1049 compounds with predicted activity against SARS-CoV-2 NSP16. The library has been designed with receptor-based virtual screening using crystal structure of SARS-CoV-2 2′-O-MTase (PDB ID: 6WKQ). The overall procedure included accurate flexible docking of Drug-like Green Collection into methyltransferase catalytic site. Final selection of compounds was made with inspection of enzyme active site’s crucial structural determinants for ligand binding, docking scores and intermolecular hydrogen bonds with key active site’s amino acid residues.

SARS-CoV-2 NSP16 Targeted Library

Example of complexes of ligands with NSP16,
obtained by molecular docking

The designed SARS-CoV-2 NSP16 Targeted Library comprises only drug-like compounds (PAINS compounds are filtered off). The library is intended for screening projects to find new compounds with activity against SARS-CoV-2.

 

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

The SARS-CoV-2 NSP16 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 SARS-CoV-2 NSP16 Targeted Library characteristics (average values):

Parameter Value
MW 394.7
ClogP 3.3
ClogS -5.6
Number of Halogen Atoms 0.4
Number of Rotatable Bonds 4.3
Number of H Donors 1.3
Number of H Acceptors 4.5
PSA 92.8
Number of Rings 4.1
Number of Aromatic Rings 3
Fraction of Sp3-Hybridized Carbons 0.2

 

The summary of the SARS-CoV-2 NSP16 Targeted Library characteristics

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