SARS-CoV-2 Main Protease Targeted Library
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SARS-CoV-2 Main Protease Targeted Library

SARS-CoV-2 Targeted LibrariesThe COVID-19 pandemic caused by severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2) is a global health emergency. An attractive drug target for this coronavirus is the main protease (3C-like proteinase, 3CLpro, Mpro) because of its essential role in processing the polyproteins that are translated from the viral RNA.

OTAVAchemicals and Montana Molecular are providing a complete solution for COVID-19 drug discovery that combines verified compound libraries with functional cell-based assays and drug development services.

This unique platform is a powerful resource for researchers developing 3CLpro inhibitors and can streamline the development of safe and effective therapeutic treatments for COVID-19.

3CLglow, a live cell, fluorescent assay ( reports target engagement and physiologically-relevant measurements of IC50 for each of the 1004 compounds in the OTAVA SARS-CoV-2 Main Protease Targeted Library.

SARS-CoV-2 Main Protease Targeted Library contains compounds with predicted activity against SARS-CoV-2 3C-like proteinase. The library has been designed with receptor-based virtual screening using crystal structure (PDB ID: 6LU7) of SARS-CoV-2 main protease. The overall procedure included accurate flexible docking of Drug-like Green Collection into protease cleavage 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 Targeted Libraries

Example of complexes of ligands with main protease,
obtained by molecular docking


The designed SARS-CoV-2 Main Protease 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.



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The summary of the SARS-CoV-2 Main Protease Targeted Library characteristics (average values):

Parameter Value
MW 408.8
ClogP 3.8
ClogS -6.1
Number of Halogen Atoms 0.4
Number of Rotatable Bonds 4.3
Number of H Donors 1.1
Number of H Acceptors 4.5
PSA 88.6
Number of Rings 4.4
Number of Aromatic Rings 3.1
Fraction of Sp3-Hybridized Carbons 0.2


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