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Literature summary for 3.4.21.79 extracted from

  • Kim, M.S.; Buisson, L.A.; Heathcote, D.A.; Hu, H.; Braddock, D.C.; Barrett, A.G.; Ashton-Rickardt, P.G.; Snyder, J.P.
    Approaches to design non-covalent inhibitors for human granzyme B (hGrB) (2014), Org. Biomol. Chem., 12, 8952-8965.
    View publication on PubMed

Inhibitors

Inhibitors Comment Organism Structure
(2S,5S)-4-oxo-5-[[N-(phenylacetyl)-L-isoleucyl]amino]-N-(1H-1,2,3-triazol-4-ylmethyl)-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indole-2-carboxamide
-
Homo sapiens
(2S,5S)-5-[(N-acetyl-L-isoleucyl)amino]-4-oxo-N-(1H-1,2,3-triazol-4-ylmethyl)-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indole-2-carboxamide
-
Homo sapiens
(2S,5S)-5-[[N-(1-benzothiophen-3-ylacetyl)-L-isoleucyl]amino]-4-oxo-N-(1H-1,2,3-triazol-4-ylmethyl)-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indole-2-carboxamide
-
Homo sapiens
(3R)-N-cyclopropyl-1-(3-[[(3-methoxyphenyl)sulfonyl]amino]benzoyl)piperidine-3-carboxamide
-
Homo sapiens
(3S)-N-cycloheptyl-3-methyl-1-oxo-2-(pyridin-2-ylmethyl)-10-(1H-pyrrol-1-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carboxamide
-
Homo sapiens
(5R)-4-(3-methoxybenzyl)-10-methyl-N-(3-methylbutyl)-3-oxo-3,4,5,5a,10,10a-hexahydro-2H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
-
Homo sapiens
2-[(4E)-4-[3-methoxy-4-(prop-2-yn-1-yloxy)benzylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
-
Homo sapiens
2-[(5E)-5-[4-(2-amino-2-oxoethoxy)-3-methoxybenzylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
-
Homo sapiens
3-(4-chlorophenyl)-2-([[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-phenyl-4,5-dihydro-3H-1,2,4-triazol-3-yl]sulfanyl]methyl)quinazolin-4(3H)-one
-
Homo sapiens
5-[2-(4-chlorophenoxy)ethoxy]-1-cyclohexyl-1H-tetrazole
-
Homo sapiens
hydroxy(6-[2-methoxy-4-[(E)-(3-[2-[(4-methylphenyl)amino]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyridin-3-yl)oxoammonium
-
Homo sapiens
IEPD-CHO a tetrapeptide aldehyde inhibitor, binding structure analysis from crystal structure, PDB ID 1IAU Homo sapiens
additional information structure-based design of non-covalent small molecule inhibitors for human granzyme B via virtual screening strategy employing three constraints and probe sitemapping with FTMAP, usage of crystal structure PDB ID 1FQ3 Homo sapiens
N-acetyl-L-isoleucyl-L-alpha-glutamyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-prolinamide
-
Homo sapiens

Organism

Organism UniProt Comment Textmining
Homo sapiens P10144
-
-

Synonyms

Synonyms Comment Organism
GrB
-
Homo sapiens

Temperature Optimum [°C]

Temperature Optimum [°C] Temperature Optimum Maximum [°C] Comment Organism
30
-
assay at Homo sapiens

pH Optimum

pH Optimum Minimum pH Optimum Maximum Comment Organism
7.4
-
assay at Homo sapiens

Ki Value [mM]

Ki Value [mM] Ki Value maximum [mM] Inhibitor Comment Organism Structure
0.000007
-
(2S,5S)-5-[[N-(1-benzothiophen-3-ylacetyl)-L-isoleucyl]amino]-4-oxo-N-(1H-1,2,3-triazol-4-ylmethyl)-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indole-2-carboxamide pH 7.4, 30°C Homo sapiens
0.013
-
(2S,5S)-4-oxo-5-[[N-(phenylacetyl)-L-isoleucyl]amino]-N-(1H-1,2,3-triazol-4-ylmethyl)-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indole-2-carboxamide pH 7.4, 30°C Homo sapiens
0.038
-
(2S,5S)-5-[(N-acetyl-L-isoleucyl)amino]-4-oxo-N-(1H-1,2,3-triazol-4-ylmethyl)-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indole-2-carboxamide pH 7.4, 30°C Homo sapiens
0.08
-
N-acetyl-L-isoleucyl-L-alpha-glutamyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-prolinamide pH 7.4, 30°C Homo sapiens

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.00008
-
pH 7.4, 30°C Homo sapiens IEPD-CHO
0.025
-
pH 7.4, 30°C Homo sapiens 2-[(5E)-5-[4-(2-amino-2-oxoethoxy)-3-methoxybenzylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
0.028
-
pH 7.4, 30°C Homo sapiens hydroxy(6-[2-methoxy-4-[(E)-(3-[2-[(4-methylphenyl)amino]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyridin-3-yl)oxoammonium
0.035
-
pH 7.4, 30°C Homo sapiens 5-[2-(4-chlorophenoxy)ethoxy]-1-cyclohexyl-1H-tetrazole
0.044
-
pH 7.4, 30°C Homo sapiens 3-(4-chlorophenyl)-2-([[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-phenyl-4,5-dihydro-3H-1,2,4-triazol-3-yl]sulfanyl]methyl)quinazolin-4(3H)-one
0.044
-
pH 7.4, 30°C Homo sapiens 2-[(4E)-4-[3-methoxy-4-(prop-2-yn-1-yloxy)benzylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
0.045
-
pH 7.4, 30°C Homo sapiens (3R)-N-cyclopropyl-1-(3-[[(3-methoxyphenyl)sulfonyl]amino]benzoyl)piperidine-3-carboxamide