Literature summary for 3.4.22.B80 extracted from

Welker, A.; Kersten, C.; M�ller, C.; Madhugiri, R.; Zimmer, C.; M�ller, P.; Zimmermann, R.; Hammerschmidt, S.; Maus, H.; Ziebuhr, J.; Sotriffer, C.; Schirmeister, T.
Structure-activity relationships of benzamides and isoindolines designed as SARS-CoV protease inhibitors effective against SARS-CoV-2 (2021), ChemMedChem, 16, 340-354 .

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Inhibitors

Inhibitors	Comment	Organism	Structure
(R)-4-amino-2-methyl-N-[1-(naphth-1-yl)ethyl]benzamide	-	Severe acute respiratory syndrome coronavirus 2
(R)-5-(dimethylamino)-2-methyl-N-[1-(naphth-1-yl)ethyl]benzamide	-	Severe acute respiratory syndrome coronavirus 2
(R)-5-amino-2-methyl-N-[1-(naphth-1-yl)ethyl]benzamide	noncovalent active-site directed inhibitor. Bind into the S3 and S4 pockets of the enzyme (SARS-CoV PLpro)	Severe acute respiratory syndrome coronavirus 2
(R)-tert-butyl(3-methyl-4-((1-(naphth-1-yl)ethyl)carbamoyl)phenyl)carbamate	-	Severe acute respiratory syndrome coronavirus 2
(R)-tert-butyl(4-methyl-3-((1-(naphth-1-yl)ethyl)carbamoyl)phenyl)carbamate	-	Severe acute respiratory syndrome coronavirus 2
2-bromo-N-[(1R)-1-naphth-1-ylethyl]benzamide	-	Severe acute respiratory syndrome coronavirus 2
2-chloro-N-[(1R)-1-naphth-1-ylethyl]benzamide	-	Severe acute respiratory syndrome coronavirus 2
2-fluoro-N-[(1R)-1-naphth-1-ylethyl]benzamide	-	Severe acute respiratory syndrome coronavirus 2
2-iodo-N-[(1R)-1-naphth-1-ylethyl]benzamide	-	Severe acute respiratory syndrome coronavirus 2
2-methyl-4-[(methylsulfonyl)amino]-N-[(1R)-1-naphth-1-ylethyl]benzamide	-	Severe acute respiratory syndrome coronavirus 2
2-methyl-5-(methylsulfamoyl)-N-[(1R)-1-naphth-1-ylethyl]benzamide	-	Severe acute respiratory syndrome coronavirus 2
2-methyl-N-[(1R)-naphth-1-ylethyl]benzamide	-	Severe acute respiratory syndrome coronavirus 2
3-methyl-N-[(1R)-1-naphth-1-ylethyl]thiophene-2-carboxamide	-	Severe acute respiratory syndrome coronavirus 2
N-[(1R)-1-naphth-1-ylethyl]-2-(trifluormethyl)benzamide	-	Severe acute respiratory syndrome coronavirus 2
N-[(1R)-1-naphth-1-ylethyl]benzamide	-	Severe acute respiratory syndrome coronavirus 2

Organism

Organism	UniProt	Comment	Textmining
Severe acute respiratory syndrome coronavirus 2	P0DTD1	SARS-CoV-2	-

Substrates and Products (Substrate)

Substrates	Comment Substrates	Organism	Products	Comment (Products)	Rev.	Reac.
Z-RLRGG-7-amido-4-methylcoumarin + H2O	-	Severe acute respiratory syndrome coronavirus 2	Z-RLRGG + 7-amino-4-methylcoumarin	-	?

Synonyms

Synonyms	Comment	Organism
PLpro	-	Severe acute respiratory syndrome coronavirus 2
SARS-CoV-2 papain-like protease	-	Severe acute respiratory syndrome coronavirus 2

Ki Value [mM]

Ki Value [mM]	Ki Value maximum [mM]	Inhibitor	Comment	Organism	Structure
0.0006	-	(R)-5-amino-2-methyl-N-[1-(naphth-1-yl)ethyl]benzamide	pH 7.5, 25°C	Severe acute respiratory syndrome coronavirus 2
0.0012	-	(R)-4-amino-2-methyl-N-[1-(naphth-1-yl)ethyl]benzamide	pH 7.5, 25°C	Severe acute respiratory syndrome coronavirus 2
0.0016	-	(R)-tert-butyl(3-methyl-4-((1-(naphth-1-yl)ethyl)carbamoyl)phenyl)carbamate	pH 7.5, 25°C	Severe acute respiratory syndrome coronavirus 2
0.0023	-	2-methyl-N-[(1R)-naphth-1-ylethyl]benzamide	pH 7.5, 25°C	Severe acute respiratory syndrome coronavirus 2
0.004	-	(R)-5-(dimethylamino)-2-methyl-N-[1-(naphth-1-yl)ethyl]benzamide	pH 7.5, 25°C	Severe acute respiratory syndrome coronavirus 2
0.004	-	2-methyl-5-(methylsulfamoyl)-N-[(1R)-1-naphth-1-ylethyl]benzamide	pH 7.5, 25°C	Severe acute respiratory syndrome coronavirus 2
0.0046	-	(R)-tert-butyl(4-methyl-3-((1-(naphth-1-yl)ethyl)carbamoyl)phenyl)carbamate	pH 7.5, 25°C	Severe acute respiratory syndrome coronavirus 2
0.0048	-	2-methyl-4-[(methylsulfonyl)amino]-N-[(1R)-1-naphth-1-ylethyl]benzamide	pH 7.5, 25°C	Severe acute respiratory syndrome coronavirus 2
0.0065	-	2-chloro-N-[(1R)-1-naphth-1-ylethyl]benzamide	pH 7.5, 25°C	Severe acute respiratory syndrome coronavirus 2
0.009	-	2-fluoro-N-[(1R)-1-naphth-1-ylethyl]benzamide	pH 7.5, 25°C	Severe acute respiratory syndrome coronavirus 2
0.011	-	2-bromo-N-[(1R)-1-naphth-1-ylethyl]benzamide	pH 7.5, 25°C	Severe acute respiratory syndrome coronavirus 2
0.014	-	3-methyl-N-[(1R)-1-naphth-1-ylethyl]thiophene-2-carboxamide	pH 7.5, 25°C	Severe acute respiratory syndrome coronavirus 2
0.018	-	N-[(1R)-1-naphth-1-ylethyl]-2-(trifluormethyl)benzamide	pH 7.5, 25°C	Severe acute respiratory syndrome coronavirus 2
0.025	-	2-iodo-N-[(1R)-1-naphth-1-ylethyl]benzamide	pH 7.5, 25°C	Severe acute respiratory syndrome coronavirus 2
0.062	-	N-[(1R)-1-naphth-1-ylethyl]benzamide	pH 7.5, 25°C	Severe acute respiratory syndrome coronavirus 2

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Release 2023.1 (January 2023)