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Literature summary for 3.4.21.98 extracted from

  • Venkatraman, S.; Njoroge, F.G.; Wu, W.; Girijavallabhan, V.; Prongay, A.J.; Butkiewicz, N.; Pichardo, J.
    Novel inhibitors of hepatitis C NS3-NS4A serine protease derived from 2-aza-bicyclo[2.2.1]heptane-3-carboxylic acid (2006), Bioorg. Med. Chem. Lett., 16, 1628-1632.
    View publication on PubMed
Search for more literature for 3.4.21.98

Crystallization (Commentary)

Crystallization (Comment) Organism
in complex with inhibitor tert-butyl (1-cyclohexyl-2-[(3R)-3-[(1-[[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino](oxo)acetyl]pentyl)carbamoyl]-2-azabicyclo[2.2.1]hept-2-yl]-2-oxoethyl)carbamate Hepacivirus C

Inhibitors

Inhibitors Comment Organism Structure
(3R)-2-[2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl]-N-[1-(cyclobutylmethyl)-3-[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino]-2,3-dioxopropyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide comparison of binding affinity with human neutrophil elastase, selectivity of 420 Hepacivirus C
(3R)-2-[2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylmethyl)-3-[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino]-2,3-dioxopropyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide comparison of binding affinity with human neutrophil elastase, selectivity of 35 Hepacivirus C
(3R)-2-[[(tert-butylcarbamoyl)amino](cyclohexyl)acetyl]-N-[1-(cyclobutylmethyl)-3-[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino]-2,3-dioxopropyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
-
 Hepacivirus C
(3R)-2-[[(tert-butylcarbamoyl)amino](cyclohexyl)acetyl]-N-[1-(cyclopropylmethyl)-3-[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino]-2,3-dioxopropyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
-
 Hepacivirus C
tert-butyl (1-cyclohexyl-2-[(3R)-3-[(1-[[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino](oxo)acetyl]pentyl)carbamoyl]-2-azabicyclo[2.2.1]hept-2-yl]-2-oxoethyl)carbamate
-
 Hepacivirus C
tert-butyl (1-[[(3R)-3-([1-(2-cyclobutylethyl)-3-[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino]-2,3-dioxopropyl]carbamoyl)-2-azabicyclo[2.2.1]hept-2-yl]carbonyl]-2,2-dimethylpropyl)carbamate non-preferred name Hepacivirus C
tert-butyl (1-[[(3R)-3-([1-(cyclopropylmethyl)-3-[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino]-2,3-dioxopropyl]carbamoyl)-2-azabicyclo[2.2.1]hept-2-yl]carbonyl]-2,2-dimethylpropyl)carbamate non-preferred name Hepacivirus C
tert-butyl [1-([(3R)-3-[(1-[[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino](oxo)acetyl]-4-methylpentyl)carbamoyl]-2-azabicyclo[2.2.1]hept-2-yl]carbonyl)-2,2-dimethylpropyl]carbamate non-preferred name Hepacivirus C
tert-butyl [1-([(3R)-3-[(1-[[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino](oxo)acetyl]pentyl)carbamoyl]-2-azabicyclo[2.2.1]hept-2-yl]carbonyl)-2,2-dimethylpropyl]carbamate
-
 Hepacivirus C
tert-butyl [1-cyclohexyl-2-[(3R)-3-([1-(cyclopropylmethyl)-3-[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino]-2,3-dioxopropyl]carbamoyl)-2-azabicyclo[2.2.1]hept-2-yl]-2-oxoethyl]carbamate
-
 Hepacivirus C
tert-butyl [2-[(3R)-3-([1-(cyclobutylmethyl)-3-[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino]-2,3-dioxopropyl]carbamoyl)-2-azabicyclo[2.2.1]hept-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate
-
 Hepacivirus C

Organism

Organism UniProt Comment Textmining
Hepacivirus C
-
-
-

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
Ac-DTEDVVP(Nva)-O-4-PAP + H2O
-
 Hepacivirus C ?
-
 ?

Ki Value [mM]

Ki Value [mM] Ki Value maximum [mM] Inhibitor Comment Organism Structure
0.00001
-
 (3R)-2-[2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylmethyl)-3-[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino]-2,3-dioxopropyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide continuous protease assay Hepacivirus C
0.000013
-
 (3R)-2-[2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl]-N-[1-(cyclobutylmethyl)-3-[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino]-2,3-dioxopropyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide continuous protease assay Hepacivirus C
0.000019
-
 tert-butyl (1-[[(3R)-3-([1-(cyclopropylmethyl)-3-[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino]-2,3-dioxopropyl]carbamoyl)-2-azabicyclo[2.2.1]hept-2-yl]carbonyl]-2,2-dimethylpropyl)carbamate continuous protease assay Hepacivirus C
0.000019
-
 (3R)-2-[[(tert-butylcarbamoyl)amino](cyclohexyl)acetyl]-N-[1-(cyclopropylmethyl)-3-[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino]-2,3-dioxopropyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide continuous protease assay Hepacivirus C
0.00002
-
 tert-butyl [1-cyclohexyl-2-[(3R)-3-([1-(cyclopropylmethyl)-3-[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino]-2,3-dioxopropyl]carbamoyl)-2-azabicyclo[2.2.1]hept-2-yl]-2-oxoethyl]carbamate continuous protease assay Hepacivirus C
0.000021
-
 (3R)-2-[[(tert-butylcarbamoyl)amino](cyclohexyl)acetyl]-N-[1-(cyclobutylmethyl)-3-[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino]-2,3-dioxopropyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide continuous protease assay Hepacivirus C
0.000027
-
 tert-butyl (1-[[(3R)-3-([1-(2-cyclobutylethyl)-3-[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino]-2,3-dioxopropyl]carbamoyl)-2-azabicyclo[2.2.1]hept-2-yl]carbonyl]-2,2-dimethylpropyl)carbamate continuous protease assay Hepacivirus C
0.00004
-
 tert-butyl [1-([(3R)-3-[(1-[[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino](oxo)acetyl]-4-methylpentyl)carbamoyl]-2-azabicyclo[2.2.1]hept-2-yl]carbonyl)-2,2-dimethylpropyl]carbamate continuous protease assay Hepacivirus C
0.000041
-
 tert-butyl (1-cyclohexyl-2-[(3R)-3-[(1-[[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino](oxo)acetyl]pentyl)carbamoyl]-2-azabicyclo[2.2.1]hept-2-yl]-2-oxoethyl)carbamate continuous protease assay Hepacivirus C
0.000051
-
 tert-butyl [2-[(3R)-3-([1-(cyclobutylmethyl)-3-[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino]-2,3-dioxopropyl]carbamoyl)-2-azabicyclo[2.2.1]hept-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate continuous protease assay Hepacivirus C
0.000081
-
 tert-butyl [1-([(3R)-3-[(1-[[(2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl)amino](oxo)acetyl]pentyl)carbamoyl]-2-azabicyclo[2.2.1]hept-2-yl]carbonyl)-2,2-dimethylpropyl]carbamate continuous protease assay Hepacivirus C