SARS-CoV-2 Endoribonuclease Targeted Library
     
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SARS-CoV-2 Endoribonuclease Targeted Library

SARS-CoV-2 Endoribonuclease (NSP15) Targeted LibraryThe SARS-CoV-2 RNA uridylate‐specific endoribonuclease (non-structural protein 15, NSP15, NSP15/NendoU) is essential in coronavirus biology. It has an RNA endonuclease activity producing 2′‐3′ cyclic phosphodiester and 5′‐hydroxyl termini. Identification of small compounds that specifically target NSP15 is promising for antiviral drug discovery.

We offer SARS-CoV-2 Endoribonuclease (NSP15) Targeted Library, which contains 626 compounds with predicted activity against this enzyme. The library has been designed with receptor-based virtual screening using crystal structure (PDB ID: 6VWW) of SARS-CoV-2 NSP15. The overall procedure included accurate flexible docking of Drug-like Green Collection into endonuclease active 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 Endoribonuclease (NSP15) Targeted Library

Example of complexes of ligands with NSP15,
obtained by molecular docking

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

Parameter Value
MW 388.5
ClogP 3.5
ClogS -5.4
Number of Halogen Atoms 0.4
Number of Rotatable Bonds 4.3
Number of H Donors 0.9
Number of H Acceptors 4.7
PSA 87.7
Number of Rings 4.0
Number of Aromatic Rings 2.8
Fraction of Sp3-Hybridized Carbons 0.2

 

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

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

 

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