The SARS-CoV-2 papain-like protease (PLpro) is a part of NSP3 multi-domain protein. It is essential for coronaviral replication. PLpro has also the additional function - stripping ubiquitin and ISG15 from host-cell proteins to aid coronaviruses in their evasion of the host innate immune responses. Thereby this enzyme is an attractive antiviral drug target.

We offer SARS-CoV-2 Papain-like Protease (PLpro) Targeted Library, which contains 1051 compounds with predicted activity against this protease. The library has been designed with receptor-based virtual screening using crystal structure (PDB ID: 6W9C) of SARS-CoV-2 PLpro. 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, including classic catalytic triad, composed of Cys111–His272–Asp286, that located at the interface of the thumb and palm sub-domains.

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

The designed SARS-CoV-2 Papain-like 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.

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

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