3.4.22.B62: cathepsin L3
This is an abbreviated version!
For detailed information about cathepsin L3, go to the full flat file.
Word Map on EC 3.4.22.B62
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3.4.22.B62
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cathepsins
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fasciola
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hepatica
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worm
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schistosoma
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fluke
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peptidases
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schistosomiasis
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mansoni
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adjuvant-free
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japonicum
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samarium
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fasciolosis
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collagenolytic
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drug development
- 3.4.22.B62
- cathepsins
- fasciola
- hepatica
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worm
- schistosoma
- fluke
- peptidases
- schistosomiasis
- mansoni
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adjuvant-free
- japonicum
- samarium
-
fasciolosis
-
collagenolytic
- drug development
Reaction
70fold preference for tosyl-Gly-Pro-Arg-7-amido-4-methylcoumarin over typical cathepsin substrates with hydrophobic or aliphatic residues in the S2 position. Efficiently cleaves type I collagen over different pH and temperature conditions =
Synonyms
cathepsin L clade 3, cathepsin L3, CL3, CL3-1, CL3-2, FhCL3, FheCL3, NEJ protein 8, newly excysted juvenile protein 8, SmCL3
ECTree
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Inhibitors
Inhibitors on EC 3.4.22.B62 - cathepsin L3
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(2E)-2-[(2,3-dimethyl-1,4-dioxidoquinoxalin-6-yl)methylidene]-N-(2-phenylethyl)hydrazinecarboxamide
32% inhibiton at 0.01 mM
(2E)-2-[(2-amino-3-cyano-1,4-dioxidoquinoxalin-6-yl)methylidene]-N-(2-phenylethyl)hydrazinecarboxamide
61% inhibiton at 0.01 mM
(2E)-2-[(2-amino-3-cyano-1,4-dioxidoquinoxalin-6-yl)methylidene]-N-(prop-2-en-1-yl)hydrazinecarbothioamide
39% inhibiton at 0.01 mM
(2E)-2-[(2-amino-3-cyano-1,4-dioxidoquinoxalin-6-yl)methylidene]-N-butylhydrazinecarboxamide
27% inhibiton at 0.01 mM
(2E)-N'-(2-[(naphthalen-1-ylmethyl)sulfanyl]acetyl)-3-phenylprop-2-enehydrazide
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(2Z)-2-[(2E)-[(2,3-dimethyl-1,4-dioxidoquinoxalin-6-yl)methylidene]hydrazinylidene]-3-(prop-2-en-1-yl)-1,3-thiazolidin-4-one
22% inhibiton at 0.01 mM
(6,7-difluoro-3-methyl-1,4-dioxidoquinoxalin-2-yl)(phenyl)methanone
17% inhibiton at 0.01 mM
2-([4-benzyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
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3-amino-7-([ethyl[(2Z)-3-phenylprop-2-en-1-yl]amino]methyl)quinoxaline-2-carbonitrile 1,4-dioxide
45% inhibiton at 0.01 mM
3-methyl-N-phenyl-7-([4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl]methyl)quinoxaline-2-carboxamide 1,4-dioxide
49% inhibiton at 0.01 mM
3-methyl-N-phenylquinoxaline-2-carboxamide 1,4-dioxide
40% inhibiton at 0.01 mM
4-(2,5-dimethyl-1H-pyrrol-1-yl)-N'-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)benzohydrazide
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4-[4-(benzyloxy)phenyl]-3-([(4-methylphenyl)methyl]sulfanyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
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6,7-dichloro-2-methyl-3-(phenylsulfanyl)quinoxaline 1,4-dioxide
22% inhibiton at 0.01 mM
6-[(E)-[(2Z)-[4-(4-chlorophenyl)-3-(prop-2-en-1-yl)-1,3-thiazol-2(3H)-ylidene]hydrazinylidene]methyl]-2,3-dimethylquinoxaline 1,4-dioxide
2% inhibiton at 0.01 mM
6-[(E)-[(2Z)-[4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N,3-diphenylquinoxaline-2-carboxamide 1,4-dioxide
81% inhibiton at 0.01 mM
7-[ethyl[(2E)-3-phenylprop-2-en-1-yl]amino]-3-methyl-N-phenylquinoxaline-2-carboxamide 1,4-dioxide
54% inhibiton at 0.01 mM
ethyl 3-methyl-7-[(E)-[2-(prop-2-en-1-ylcarbamothioyl)hydrazinylidene]methyl]quinoxaline-2-carboxylate 1,4-dioxide
58% inhibiton at 0.01 mM
ethyl 3-methylquinoxaline-2-carboxylate 1,4-dioxide
5% inhibiton at 0.01 mM
ethyl 3-phenyl-7-([4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl]methyl)quinoxaline-2-carboxylate 1,4-dioxide
61% inhibiton at 0.01 mM
ethyl 3-phenyl-7-[(E)-[2-(prop-2-en-1-ylcarbamothioyl)hydrazinylidene]methyl]quinoxaline-2-carboxylate 1,4-dioxide
86% inhibiton at 0.01 mM
ethyl 6,7-dichloro-3-phenylquinoxaline-2-carboxylate 1,4-dioxide
35% inhibiton at 0.01 mM
methyl (2E)-2-[(2,3-dimethyl-1,4-dioxidoquinoxalin-6-yl)methylidene]hydrazinecarboxylate
3% inhibiton at 0.01 mM
methyl (2E)-2-[(2-amino-3-cyano-1,4-dioxidoquinoxalin-6-yl)methylidene]hydrazinecarboxylate
27% inhibiton at 0.01 mM
N,3-diphenyl-6-[(E)-[2-(prop-2-en-1-ylcarbamothioyl)hydrazinylidene]methyl]quinoxaline-2-carboxamide 1,4-dioxide
79% inhibiton at 0.01 mM
N1-[3,5-bis(trifluoromethyl)phenyl]-N2-(1-ethynylcyclohexyl)benzene-1,2-dicarboxamide
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[1,4-dioxido-3-(trifluoromethyl)quinoxalin-2-yl](phenyl)methanone
22% inhibiton at 0.01 mM
[6,7-difluoro-1,4-dioxido-3-(trifluoromethyl)quinoxalin-2-yl](phenyl)methanone
38% inhibiton at 0.01 mM
cathepsin L inhibitors with activity against the liver fluke identified from a focus library of quinoxaline 1,4-di-N-oxide derivatives, library screening, overview. Analysis of me-ligand interactions in silico by molecular docking and molecular dynamic (MD) simulations. The compounds readily kill newly excysted juveniles of Fasciola hepaticaa in vitro and have low cytotoxicityin a Hep-G2 cell line and bovine spermatozoa. No inhibition by quinoxaline-2-carbaldehyde 1,4-dioxide, 3-aminoquinoxaline-2-carbonitrile 1,4-dioxide, 3-amino-6,7-dichloroquinoxaline-2-carbonitrile 1,4-dioxide, and 3-methyl-N-phenyl-7-[(E)-[2-(prop-2-en-1-ylcarbamothioyl)hydrazinylidene]methyl]quinoxaline-2-carboxamide 1,4-dioxide
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additional information
virtual inhibitor screening is carried out by docking inhibitors obtained from the MYBRIDGE-HitFinder database to FhCL3 and human cathepsin L substrate-binding sites. On the basis of dock-scores, five compounds are predicted as selective inhibitors of FhCL3, molecular dynamic simulations. The active site-binding compounds prevent substrate processing by competitive inhibition. Structure-based drug design strategy, overview. Calculation of inhibition kinetics and thermodynamics
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additional information
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virtual inhibitor screening is carried out by docking inhibitors obtained from the MYBRIDGE-HitFinder database to FhCL3 and human cathepsin L substrate-binding sites. On the basis of dock-scores, five compounds are predicted as selective inhibitors of FhCL3, molecular dynamic simulations. The active site-binding compounds prevent substrate processing by competitive inhibition. Structure-based drug design strategy, overview. Calculation of inhibition kinetics and thermodynamics
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