Literature summary for 3.4.22.B80 extracted from

Zhang, L.C.; Zhao, H.L.; Liu, J.; He, L.; Yu, R.L.; Kang, C.M.
Design of SARS-CoV-2 Mpro, PLpro dual-target inhibitors based on deep reinforcement learning and virtual screening (2022), Future Med. Chem., 14, 393-405 .

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Inhibitors

Inhibitors	Comment	Organism	Structure
benzyl [(2R)-4-[(5,8-dihydronaphthalene-1-carbonyl)amino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate	compound can effectively occupy both the main protease Mpro protein cavity and the PLpro protein cavity and form high frequency contacts with key amino acid residues (Mpro: His41, Cys145, Glu166, PLpro: Cys111)	Severe acute respiratory syndrome coronavirus 2
benzyl [(2S)-3-(naphthalen-1-yl)-1-oxo-1-[2-[(3S)-2-oxopyrrolidin-3-yl]acetamido]propan-2-yl]carbamate	compound can effectively occupy both the main protease Mpro protein cavity and the PLpro protein cavity and form high frequency contacts with key amino acid residues (Mpro: His41, Cys145, Glu166, PLpro: Cys111)	Severe acute respiratory syndrome coronavirus 2
benzyl [1-([(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]amino)-3-(naphthalen-1-yl)-1-oxopropan-2-yl]carbamate	compound can effectively occupy both the main protease Mpro protein cavity and the PLpro protein cavity and form high frequency contacts with key amino acid residues (Mpro: His41, Cys145, Glu166, PLpro: Cys111)	Severe acute respiratory syndrome coronavirus 2

Organism

Organism	UniProt	Comment	Textmining
Severe acute respiratory syndrome coronavirus 2	P0DTD1	replicase polyprotein 1ab	-

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Release 2023.1 (January 2023)