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Literature summary for 3.4.22.27 extracted from

  • Markt, P.; McGoohan, C.; Walker, B.; Kirchmair, J.; Feldmann, C.; De Martino, G.; Spitzer, G.; Distinto, S.; Schuster, D.; Wolber, G.; Laggner, C.; Langer, T.
    Discovery of novel cathepsin S inhibitors by pharmacophore-based virtual high-throughput screening (2008), J. Chem. Inf. Model., 48, 1693-1705.
    View publication on PubMed

Activating Compound

Activating Compound Comment Organism Structure
additional information recombinant CatS is activated in 100 mM sodium acetate, pH 5.5 containing 1 mM EDTA and 2 mM dithiothreitol for 30 min at 37°C Homo sapiens

Application

Application Comment Organism
drug development CatS is involved in the pathogenesis of autoimmune disorders, atherosclerosis and obesity, therefore, it represents a promising pharmacological target for drug development Homo sapiens

Cloned(Commentary)

Cloned (Comment) Organism
human recombinant CatS expressed in Escherichia coli Homo sapiens

Inhibitors

Inhibitors Comment Organism Structure
(2Z)-3-(4-[[5-(3,5-dimethylisoxazol-4-yl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl)-2-(methylsulfonyl)prop-2-enenitrile
-
Homo sapiens
(3S)-N-[2-(1H-indol-3-yl)ethyl]-3-[[(4-methylphenyl)sulfonyl]amino]-2-oxo-4-phenylbutanamide
-
Homo sapiens
1,1-bis(cyanomethyl)-3-[1-methyl-1-[3-(1-methylethenyl)phenyl]ethyl]urea
-
Homo sapiens
2,2'-[[3-(trifluoromethyl)phenyl]imino]bis[N-(4-methylphenyl)acetamide]
-
Homo sapiens
2-(4-tert-butylphenyl)-5-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile
-
Homo sapiens
2-hydroxy-N'-[1H-indol-3-yl(oxo)acetyl]-2,2-diphenylacetohydrazide
-
Homo sapiens
2-{[3-(4-chloro-5-hydroxy-2-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}-N-[(1S)-1-cyano-1,2-dimethylpropyl]acetamide
-
Homo sapiens
4-[(4-[(E)-[(cyanoacetyl)hydrazono]methyl]phenoxy)methyl]benzoic acid
-
Homo sapiens
methyl (2Z)-4-[4-(dimethylamino)phenyl]-4-oxo-2-[(phenylcarbonyl)hydrazono]butanoate
-
Homo sapiens
methyl 4-[(E)-[[(3-[2-[(2-chlorobenzyl)oxy]phenyl]-1H-pyrazol-5-yl)carbonyl]hydrazono]methyl]benzoate
-
Homo sapiens
N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
-
Homo sapiens
N-[(1R)-1-([2-[(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazino]carbonyl)propyl]-2-[(phenylcarbonyl)amino]benzamide
-
Homo sapiens
N-[2-(1-methylethyl)phenyl]-Na-(phenoxycarbonyl)-L-tryptophanamide
-
Homo sapiens
N-[2-oxo-2-[(2Z)-2-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazino]ethyl]-2-pyridin-2-yl-1H-benzimidazole-1-carboxamide
-
Homo sapiens
[2-[[(4-chlorophenyl)sulfanyl]methyl]-4-hydroxy-6,7-dimethoxyquinazolin-3(4H)-yl]acetonitrile
-
Homo sapiens

Natural Substrates/ Products (Substrates)

Natural Substrates Organism Comment (Nat. Sub.) Natural Products Comment (Nat. Pro.) Rev. Reac.
invariant chain + H2O Homo sapiens invariant chain li is degraded by CatS to the class II-associated invariant chain peptide which dissociates from the MHC-II molecule by forming a complex with the human leucocyte antigen-DM ?
-
?
additional information Homo sapiens in the case of atherosclerotic lesions, the local extracellular matrix is degraded either by CatS secreted by smooth muscle cells and macrophages or by circulating CatS produced by adipose tissue, this elastolytic activity of CatS causes the migration of blood monocytes and smooth muscle cells into the vascular wall which leads to the progression of atherosclerotic lesions ?
-
?
additional information Homo sapiens the cysteine protease cathepsin S is involved in the pathogenesis of autoimmune disorders, atherosclerosis and obesity ?
-
?

Organism

Organism UniProt Comment Textmining
Homo sapiens
-
-
-

Source Tissue

Source Tissue Comment Organism Textmining
adipocyte
-
Homo sapiens
-
B-lymphocyte
-
Homo sapiens
-
dendritic cell
-
Homo sapiens
-
macrophage
-
Homo sapiens
-
smooth muscle
-
Homo sapiens
-

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
Cbz-Val-Val-Arg-7-amido-4-methylcoumarin + H2O
-
Homo sapiens Cbz-Val-Val-Arg + 7-amino-4-methylcoumarin
-
?
invariant chain + H2O invariant chain li is degraded by CatS to the class II-associated invariant chain peptide which dissociates from the MHC-II molecule by forming a complex with the human leucocyte antigen-DM Homo sapiens ?
-
?
additional information in the case of atherosclerotic lesions, the local extracellular matrix is degraded either by CatS secreted by smooth muscle cells and macrophages or by circulating CatS produced by adipose tissue, this elastolytic activity of CatS causes the migration of blood monocytes and smooth muscle cells into the vascular wall which leads to the progression of atherosclerotic lesions Homo sapiens ?
-
?
additional information the cysteine protease cathepsin S is involved in the pathogenesis of autoimmune disorders, atherosclerosis and obesity Homo sapiens ?
-
?

Subunits

Subunits Comment Organism
monomer enzyme has 217 amino acids, the structure of CatS is composed of 2 domains Homo sapiens

Synonyms

Synonyms Comment Organism
cathepsin S
-
Homo sapiens
CatS
-
Homo sapiens

Temperature Optimum [°C]

Temperature Optimum [°C] Temperature Optimum Maximum [°C] Comment Organism
37
-
assay at Homo sapiens

Ki Value [mM]

Ki Value [mM] Ki Value maximum [mM] Inhibitor Comment Organism Structure
0.00278
-
methyl 4-[(E)-[[(3-[2-[(2-chlorobenzyl)oxy]phenyl]-1H-pyrazol-5-yl)carbonyl]hydrazono]methyl]benzoate in 0.5 M MES, 2 mM DTT at pH 6.0 Homo sapiens
0.00298
-
(3S)-N-[2-(1H-indol-3-yl)ethyl]-3-[[(4-methylphenyl)sulfonyl]amino]-2-oxo-4-phenylbutanamide in 0.5 M MES, 2 mM DTT at pH 6.0 Homo sapiens
0.00844
-
(2Z)-3-(4-[[5-(3,5-dimethylisoxazol-4-yl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl)-2-(methylsulfonyl)prop-2-enenitrile in 0.5 M MES, 2 mM DTT at pH 6.0 Homo sapiens
0.00889
-
N-[(1R)-1-([2-[(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazino]carbonyl)propyl]-2-[(phenylcarbonyl)amino]benzamide in 0.5 M MES, 2 mM DTT at pH 6.0 Homo sapiens
0.0109
-
2-[[3-(4-chloro-5-hydroxy-2-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl]-N-[(1S)-1-cyano-1,2-dimethylpropyl]acetamide in 0.5 M MES, 2 mM DTT at pH 6.0 Homo sapiens
0.01458
-
2,2'-[[3-(trifluoromethyl)phenyl]imino]bis[N-(4-methylphenyl)acetamide] in 0.5 M MES, 2 mM DTT at pH 6.0 Homo sapiens
0.01527
-
N-[2-oxo-2-[(2Z)-2-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazino]ethyl]-2-pyridin-2-yl-1H-benzimidazole-1-carboxamide in 0.5 M MES, 2 mM DTT at pH 6.0 Homo sapiens
0.01663
-
methyl (2Z)-4-[4-(dimethylamino)phenyl]-4-oxo-2-[(phenylcarbonyl)hydrazono]butanoate in 0.5 M MES, 2 mM DTT at pH 6.0 Homo sapiens
0.01948
-
N-[2-(1-methylethyl)phenyl]-Na-(phenoxycarbonyl)-L-tryptophanamide in 0.5 M MES, 2 mM DTT at pH 6.0 Homo sapiens
0.02817
-
[2-[[(4-chlorophenyl)sulfanyl]methyl]-4-hydroxy-6,7-dimethoxyquinazolin-3(4H)-yl]acetonitrile in 0.5 M MES, 2 mM DTT at pH 6.0 Homo sapiens
0.05686
-
2-hydroxy-N'-[1H-indol-3-yl(oxo)acetyl]-2,2-diphenylacetohydrazide in 0.5 M MES, 2 mM DTT at pH 6.0 Homo sapiens
0.1982
-
N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide in 0.5 M MES, 2 mM DTT at pH 6.0 Homo sapiens
0.4377
-
1,1-bis(cyanomethyl)-3-[1-methyl-1-[3-(1-methylethenyl)phenyl]ethyl]urea in 0.5 M MES, 2 mM DTT at pH 6.0 Homo sapiens
3.39
-
4-[(4-[(E)-[(cyanoacetyl)hydrazono]methyl]phenoxy)methyl]benzoic acid in 0.5 M MES, 2 mM DTT at pH 6.0 Homo sapiens
146.3
-
2-(4-tert-butylphenyl)-5-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile in 0.5 M MES, 2 mM DTT at pH 6.0 Homo sapiens