Literature summary for 3.4.21.98 extracted from

Chen, K.X.; Njoroge, F.G.; Pichardo, J.; Prongay, A.; Butkiewicz, N.; Yao, N.; Madison, V.; Girijavallabhan, V.
Potent 7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid-based macrocyclic inhibitors of hepatitis C virus NS3 protease (2006), J. Med. Chem., 49, 567-574.

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Crystallization (Commentary)

Crystallization (Comment)	Organism
in complex with inhibitor 3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo(11.5.3.016,20)-henicosa-13(21),14,16(20)-triene-18-carboxylic acid ((((1-(dimethylcarbamoylphenylmethyl)carbamoyl)methyl)aminooxalyl)butyl)-amide	Hepacivirus C

Inhibitors

Inhibitors	Comment	Organism	Structure
(2-(3-((3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo(11.5.3.016,20)henicosa-13(21),14,16(20)-triene-18-carbonyl)amino)-2-oxohexanoylamino)acetylamino)phenylacetic acid	-	Hepacivirus C
(2-(3-((3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo(11.5.3.016,20)henicosa-13(21),14,16(20)-triene-18-carbonyl)amino)-2-oxohexanoylamino)acetylamino)phenylacetic acid tert-butyl ester	-	Hepacivirus C
3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo(11.5.3.016,20)-henicosa-13(21),14,16(20)-triene-18-carboxylic acid ((((1-(dimethylcarbamoylphenylmethyl)carbamoyl)methyl)aminooxalyl)butyl)amide	inhibitor adopts a donutlike conformation and has close contact to A156 methyl group of enzyme	Hepacivirus C

Organism

Organism	UniProt	Comment	Textmining
Hepacivirus C	-	-	-

Ki Value [mM]

Ki Value [mM]	Ki Value maximum [mM]	Inhibitor	Comment	Organism	Structure
0.000015	-	(2-(3-((3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo(11.5.3.016,20)henicosa-13(21),14,16(20)-triene-18-carbonyl)amino)-2-oxohexanoylamino)acetylamino)phenylacetic acid	continous enzyme assay	Hepacivirus C
0.000021	-	3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo(11.5.3.016,20)-henicosa-13(21),14,16(20)-triene-18-carboxylic acid ((((1-(dimethylcarbamoylphenylmethyl)carbamoyl)methyl)aminooxalyl)butyl)amide	continous enzyme assay	Hepacivirus C
0.00026	-	(2-(3-((3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo(11.5.3.016,20)henicosa-13(21),14,16(20)-triene-18-carbonyl)amino)-2-oxohexanoylamino)acetylamino)phenylacetic acid tert-butyl ester	continous enzyme assay	Hepacivirus C

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Release 2023.1 (January 2023)