SARS-CoV-2 Nonstructural Protein 14 (NSP14) Targeted Library
     
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SARS-CoV-2 Nonstructural Protein 14 (NSP14) Targeted Library

SARS-CoV-2 Nonstructural Protein 14 (NSP14) Targeted LibraryThe SARS-CoV-2 nonstructural protein 14 (NSP14) is bifunctional protein with a proofreading and methylase activity and is essential in coronavirus biology. The NSP14 contains 3′-to-5′ exoribonuclease (ExoN) and guanine-N7-methyltransferase (N7-MTase) domains. Identification of small compounds that specifically target NSP14 is promising for anti-coronavirus drug discovery.

We offer SARS-CoV-2 Nonstructural Protein 14 (NSP14) Targeted Library, which contains 1490 compounds. The library has been designed with receptor-based virtual screening using homology model of SARS-CoV-2 NSP14. The overall procedure included accurate flexible docking of Drug-like Green Collection into exoribonuclease (ExoN) and guanine-N7-methyltransferase (N7-MTase) active sites. Final selection of compounds was made with inspection of enzyme active sites crucial structural determinants for ligand binding, docking scores and intermolecular hydrogen bonds with key active site’s amino acid residues. As a result 759 and 753 compounds that have strong affinity with the ExoN and N7-MTase active sites respectively were selected.

SARS-CoV-2 Nonstructural Protein 14 (NSP14) Targeted Library

Example of complexes of ligands with NSP14 ExoN (A) and N7-MTase domains (B),
obtained by molecular docking

The designed SARS-CoV-2 Nonstructural Protein 14 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 Nonstructural Protein 14 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 Nonstructural Protein 14 Targeted Library characteristics (average values):

Parameter Value
MW 384.9
ClogP 3.2
ClogS -5.3
Number of Halogen Atoms 0.4
Number of Rotatable Bonds 4.2
Number of H Donors 1.1
Number of H Acceptors 4.8
PSA 90.7
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 Nonstructural Protein 14 Targeted Library characteristics

The summary of the SARS-CoV-2 Nonstructural Protein 14 Targeted Library characteristics

 

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