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(1'R,2R,4'S,6S,8'R,10'E,12'S,14'E,16'E,21'R)-6-[(2S)-butan-2-yl]-12'-[[(2R,4S,5R,6R)-5-[[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy]-4,6-dihydroxytetrahydro-2H-pyran-2-yl]oxy]-21',24'-dihydroxy-11',22'-dimethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,24]pentacosa[10,14,16,22]tetraen]-2'-one
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(2aE,4E,5'S,6S,6'S,7S,8E,11R,13S,15S,17aS,20Z,20aR)-6'-cyclohexyl-20b-hydroxy-5',6,8,11,19-pentamethyl-20-(methylimino)-17-oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine
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(2S)-4-[3-(aminomethyl)phenyl]-2-([(2S)-4-[3-(aminomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]amino)-N-[(trans-4-carbamimidamidocyclohexyl)methyl]butanamide
(2S)-4-[4-(aminomethyl)phenyl]-2-([(2S)-4-[4-(aminomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]amino)-N-[(trans-4-carbamimidamidocyclohexyl)methyl]butanamide
(2S)-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-4-[3-(carbamimidamidomethyl)phenyl]-2-([(2S)-4-[3-(carbamimidamidomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]amino)butanamide
(2S)-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-4-[4-(carbamimidamidomethyl)phenyl]-2-([(2S)-4-[4-(carbamimidamidomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]amino)butanamide
(3R,7aS)-2,3-bis(4-nitrophenyl)hexahydro-1H-pyrrolo-[1,2-c]imidazol-1-one
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crystal structure analysis
(3R,7aS)-2-(4-nitrophenyl)-3-(4-(trifluoromethyl)-phenyl)-hexahydro-1H- pyrrolo[1,2-c]-imidazol-1-one
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below 50% inhibition
(3R,7aS)-2-(4-nitrophenyl)-3-phenylhexahydro-1H-pyrrolo[1,2-c]imidazol-1-one
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67% inhibition
(3R,7aS)-3-(3-nitrophenyl)-2-(4-nitrophenyl)hexahydro-1H-pyrrolo[1,2-c]imidazol-1-one
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below 50% inhibition
(3R,7aS)-3-(4-chlorophenyl)-2-(4-nitrophenyl)hexahydro-1H-pyrrolo[1,2-c]-imidazol-1-one
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below 50% inhibition, crystal structure analysis
(3R,7aS)-3-(4-isopropylphenyl)-2-(4-nitrophenyl)-hexahydro-1H-pyrrolo[1,2-c]imidazol-1-one
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below 50% inhibition
(3R,7aS)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)hexahydro-1H-pyrrolo[1,2-c]imidazol-1-one
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below 50% inhibition
(3R,7aS)-3-(4-nitrobenzyl)-2-(4-nitrophenyl)hexahydro-1Hpyrrolo[1,2-c]-imidaz-ol-1-one
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below 50% inhibition
(3R,7aS)-3-benzyl-2-(4-nitrophenyl)hexahydro-1H-pyrrolo[1,2-c]imidazol-1-one
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42% inhibition
(3R,7aS)-3-ethyl-2-(4-nitrophenyl)hexahydro-1H-pyrrolo[1,2-c]imidazol-1-one
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60% inhibition
(3R,7aS)-3-isopropyl-2-(4-nitrophenyl)hexahydro-1H-pyrrolo[1,2-c]imidazol-1-one
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34% inhibition
(3R,7aS)-3-methyl-2-(4-nitrophenyl)hexahydro-1H-pyrrolo[1,2-c]imidazol-1-one
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42% inhibition
(3S,7aS)-2,3-bis(4-nitrophenyl)hexahydro-1H-pyrrolo-[1,2-c]imidazol-1-one
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below 50% inhibition
(3S,7aS)-2-(4-nitrophenyl)-3-(4-(trifluoromethyl)-phenyl)hexahydro-1H- pyrrolo[1,2-c]-imidazol-1-one
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below 50% inhibition
(3S,7aS)-3-(4-chlorophenyl)-2-(4-nitrophenyl)hexa-hydro-1H-pyrrolo[1,2-c]imidazol-1-one
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below 50% inhibition
(5-amino-1-phenylsulfonylpyrazol-3-yl) 2-bromobenzoate
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100.8% inhibition at 0.05 mM
(5-amino-1-phenylsulfonylpyrazol-3-yl)thiophene-2-carboxylate
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101.4% inhibition at 0.05 mM
(E)-N-(5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl)-2-cyano-3-(1-((2-cyanophenyl)methyl)-1H-indol-3-yl)prop-2-enamide
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(E)-N-(5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl)-2-cyano-3-(1-((2-fluorophenyl)methyl)-1H-indol-3-yl)prop-2-enamide
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(E)-N-(5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl)-2-cyano-3-(1-((4-fluorophenyl)methyl)-1H-indol-3-yl)prop-2-enamide
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(S)-2-(4-nitrophenyl)hexahydro-1H-pyrrolo[1,2-c]imida-zol-1-one
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39% inhibition
(S)-2-acetamido-6-amino-N-((S)-5-guanidino-1-oxopentan-2-yl)hexanamide
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inhibitor-enzyme interaction analysis, crystal structure analysis of the complex, NMR spectrometry, overview
1,10-phenanthroline
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zinc-selective chelator, inhibits NS2/3 auto-cleavage and NS3 protease activity
1-(2,6-difluorophenyl)-2-[1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl]ethanol
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1-(2,6-difluorophenyl)-2-[1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl]ethanone
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1-(2-fluorophenyl)-2-[1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl]ethanone
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1-(3-[[2-(1H-benzimidazol-2-yl)hydrazinyl]methyl]-4-hydroxy-5-[(E)-[2-(3H-indol-2-yl)hydrazinylidene]methyl]phenyl)butane-1,2-dione
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1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl 2,6-difluoro-3-methylbenzoate
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1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl 2,6-difluorobenzoate
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1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl benzoate
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1-(4-[3-[4-(furan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl)methanamine
1-benzyl-3-methyl-1H-pyrazol-5-yl 2,6-difluoro-3-methylbenzoate
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1-benzyl-3-methyl-1H-pyrazol-5-yl 2,6-difluorobenzoate
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1-[(4-[2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl)sulfonyl]piperidine
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1-[5-[(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]furan-2-yl]-2-[1-[2-(diethylamino)ethyl]-1H-benzimidazol-2-yl]ethanone
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2,6-difluoro-benzoyl-Nle-Lys-Arg-Arg-CF3-ketone
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2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
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2-([[3,6-bis(2,6-dimethylphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]methyl)-7-chloro-4H-pyrido[1,2-a]pyrimidin-4-one
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2-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxamide
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compound identified by a pharmacophore model based on X-ray crystal structure and predicted binding patterns. Compound shows good cell-based bioactivity
2-[(E)-[2-(3-bromophenyl)hydrazinylidene]methyl]-N'-[(1E)-2-phenylethylidene]quinoline-4-carbohydrazide
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2-[1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl]-1-phenylethanol
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2-[1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl]-1-phenylethanone
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2-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2-benzothiazol-3(2H)-one
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2-[[(4-methoxyphenyl)amino]methylidene]cyclohexane-1,3-dione
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56% inhibition at 0.05 mM
3-[(8-benzoyl-1-methyl[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoic acid
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3-[[6-(3-fluorophenyl)pyridazin-3-yl]amino]-N-[2-(piperidin-1-yl)ethyl]benzamide
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4-(aminomethyl)-Nalpha-benzoyl-N-[(1R)-4-carbamimidamido-1-(dihydroxyboranyl)butyl]-L-phenylalaninamide
cn-716, ZIKV protease in complex with a peptidomimetic boronic acid inhibitor reveals a cyclic diester between the boronic acid and glycerol, enzyme binding structure, binds to the active site, crystal structure analysis, detailed overview
4-(guanidinomethyl)-phenylacetyl-Lys-Lys-Arg-NH2
4-aminobenzoyl-Lys-Arg-Arg
4-aminobenzoyl-Lys-Lys-Arg
4-aminophenylacetyl-Lys-Arg-Arg
4-guanidino-benzoic acid 4-nitrophenyl ester
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the fold of Dengue NS2B-NS3pro in solution with and without bound inhibitor by nuclear magnetic resonance spectroscopy is analyzed. Multiple paramagnetic lanthanide tags are attached to different sites to generate pseudocontact shifts (PCS). The PCSs show, that in the presence of a positively charged low-molecular weight inhibitor, the enzyme assumes a closed state that is very similar to the closed state previously observed for the West Nile virus protease. To assess the open state, a binding site for a Gd3+ complex is created and paramagnetic relaxation enhancements is measured. The results show that the specific open conformation displayed in the crystal of DEN NS2B-NS3pro is barely populated in solution
4-hydroxypanduratin A
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cyclohexenyl chalcone derivative, competetive inhibitor, compound from Boesenbergia rotunda (L.) Mansf. Kulturpfl.
4-methylumbelliferyl-alpha-D-mannopyranoside
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i.e. compound 4282211 of ZINC database, identified by molecular docking. Inhibitor can efficiently bind to the NS2b/NS3 protease without changing the conformation of the protein, most active inhibitor identified, acitve against serotypes DENV1, DENV2, DENV3
4-phenylphenylacetyl-Lys-Arg-Arg
4-phenylphenylacetyl-Lys-Lys-Arg
4-[3-acetyl-5-(2-phenylquinolin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]benzoic acid
4-[[3-(azepan-1-yl)-6-oxo-6H-anthra[1,9-cd][1,2]oxazol-5-yl]amino]butanoic acid
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5,6-dichloro-2H-triazolo[4,5-b]pyrazine
NSC157058, the inhibitor decreases ZIKV infection in mice
5-amino-1-((4-methoxyphenyl)sulfonyl)-1H-pyrazol-3-ol
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5-amino-1-((4-methoxyphenyl)sulfonyl)-1H-pyrazol-3-yl benzoate
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the benzoyl moiety of the inhibitor forms a covalent bond with the side chain of S135. Structure and dynamics of bZiPro-inhibitor complex in solution
5-amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl 2,3,4-trifluorobenzoate
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5-amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl 2,3,5,6-tetrafluoro-4-methylbenzoate
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5-amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl 2,3,6-trifluorobenzoate
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5-amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl 2,4,5-trifluorobenzoate
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5-amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl 2,4,6-trifluorobenzoate
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5-amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl 2,4-difluorobenzoate
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5-amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl 2,5-difluorobenzoate
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5-amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl 2,6-dichlorobenzoate
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5-amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl 2,6-difluoro-3-methylbenzoate
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5-amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl 2,6-difluorobenzoate
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5-amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl 2-ethoxybenzoate
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5-amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl 2-fluoro-3-(trifluoromethyl)benzoate
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-
5-amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl 2-methylbenzoate
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5-amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl 2-nitrobenzoate
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5-amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl 3-chlorothiophene-2-carboxylate
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5-amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl thiophene-3-carboxylate
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5-methyl-2-[4-[(4-[[4-(4-methyl-4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl]amino]-4a,8a-dihydrophthalazin-1-yl)amino]phenyl]-4,5-dihydro-1H-imidazol-3-ium
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-
5-[(4-chloro-3-nitro-1H-pyrazol-1-yl)methyl]-N-[1-[2-(diethylamino)ethyl]-1H-benzimidazol-2-yl]furan-2-carboxamide
-
-
5-[(E)-2-(2,6-difluorophenyl)ethenyl]-1-(4-methoxybenzyl)-3-methyl-1H-pyrazole
-
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6-(4-chlorophenyl)-3-[[3-[[6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methoxy]phenoxy]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
NSC716903
6-methoxy-3-methyl-1H-benzo[de]cinnoline
-
98.2% inhibition at 0.05 mM
7-[(1,3-benzothiazol-2-ylamino)(2-hydroxyphenyl)methyl]quinolin-8-ol
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7-[(1,3-benzothiazol-2-ylamino)(phenyl)methyl]quinolin-8-ol
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7-[(3-hydroxyphenyl)(1,3-thiazol-2-ylamino)methyl]quinolin-8-ol
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7-[1-(methylamino)ethyl]quinolin-8-ol
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acetyl-K-agmatine
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acetyl-K-agmatine is weakly bound by the ZIKV protease and does inhibit the enzyme. The Arg and Lys residues of acyl-KR-COOH occupy the S1 and S2 sites of the protease, respectively
agathisflavone
-
binds to a specific allosteric binding site of the enzyme
alpinetin
-
compound from Boesenbergia rotunda (L.) Mansf. Kulturpfl.
benzoyl-Lys-Lys(acetyl)-Arg
benzoyl-Lys-Lys(benzoyl)-Arg
benzoyl-Lys-Lys(benzyl)-Arg
benzoyl-Lys-Lys(p-anisoyl)-Arg
benzoyl-Nle-KRR
homology model of the DV2 NS2B/NS3pro complexed with the peptidic inhibitor based on West nile virus structure
benzoyl-Nle-Lys-Arg-Arg-B(OH)2
-
dynamics of NS2B and NS3pro in the presence of the peptidic inhibitor
benzoyl-Nle-Lys-Thr-Arg-H
-
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Bovine pancreatic trypsin inhibitor
-
Bowman-Birk inhibitor
-
from mung bean
Bz-D-Nle-Lys-Arg-Arg-H
-
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Bz-N-Me-Nle-Lys-Arg-Arg-H
-
-
Bz-Nle-(3-amino)-Phe-(3-imino)-Phe-(3,4-dimethoxy)-Phe
-
-
Bz-Nle-(3-guanidino)-Phe-(4-guanidino)-Phe-(4-guanidino)-Phe
-
-
Bz-Nle-(4-amino)-Phe-(3-guanidino)-Phe-(4-amino)-Phe
-
-
Bz-Nle-(4-amino)-Phe-(3-guanidino)-Phe-Arg
-
-
Bz-Nle-(4-amino)-Phe-(3-imino)-Phe-Arg
-
-
Bz-Nle-(4-amino)-Phe-(4-guanidino)-Phe-Trp
-
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Bz-Nle-Arg-(3-guanidino)-Phe-(4-amino)-Phe
-
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Bz-Nle-D-Lys-Arg-Arg-H
-
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Bz-Nle-His-(3-guanidino)-Phe-(4-guanidino)-Phe
-
-
Bz-Nle-His-(3-guanidino)-Phe-beta-(2-naphthyl)-Ala
-
-
Bz-Nle-His-(3-imino)-Phe-Arg
-
-
Bz-Nle-His-(4-guanidino)-Phe-(4-guanidino)-Phe
-
-
Bz-Nle-His-(4-guanidino)-Phe-Trp
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-
Bz-Nle-homo-His-(3-guanidino)-Phe-(4-guanidino)-Phe
-
-
Bz-Nle-homoHis-(3-guanidino)-Phe-Arg
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-
Bz-Nle-homoHis-(4-guanidino)-Phe-(4-phenyl)-Phe
-
-
Bz-Nle-Lys-Arg-(p-Cl)Phe-H
-
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Bz-Nle-Lys-Arg-(p-CN)Phe-H
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-
Bz-Nle-Lys-Arg-(p-guanidinyl)Phe-H
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-
Bz-Nle-Lys-Arg-(p-Me)Phe-H
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Bz-Nle-Lys-Arg-(p-Ph)Phe-H
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Bz-Nle-Lys-Arg-Arg(OH)-CONH-Bn
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Bz-Nle-Lys-Arg-Arg-B(OH)2
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Bz-Nle-Lys-Arg-Arg-benzoxazole
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Bz-Nle-Lys-Arg-Arg-CF3
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Bz-Nle-Lys-Arg-Arg-NH2
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Bz-Nle-Lys-Arg-Arg-NHSO2CF3
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Bz-Nle-Lys-Arg-Arg-OH
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Bz-Nle-Lys-Arg-Arg-thiazole
-
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Bz-Nle-Lys-Arg-D-Arg-H
-
-
Bz-Nle-Lys-Arg-homoPhe-H
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Bz-Nle-Lys-D-Arg-Arg-H
-
-
Bz-Nle-Lys-Lys-Arg-B(OH)2
-
-
Bz-Nle-Lys-N-Me-Arg-Arg-H
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-
Bz-Nle-Lys-Thr-Arg-NH2
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Bz-Nle-Lys-Thr-Arg-OH
-
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Bz-Nle-N-Me-Lys-Arg-Arg-H
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-
CaCl2
-
strongly inhibits
cardamonin
-
chalcone, non-competetive inhibitor, compound from Boesenbergia rotunda (L.) Mansf. Kulturpfl.
Cbz-Lys-Arg-(4-GuPhe)P(OPh)2
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Cbz-Lys-Arg-(4-GuPhg)P(OPh)2
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Cbz-Lys-Arg-ArgP(OPh)2
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Cbz-Lys-Arg-LysP(OPh)2
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cyclo(D-arginyl-L-arginyl-L-arginyl-L-lysyl-L-seryl-4-phenyl-L-phenylalanyl-L-seryl-D-arginyl)
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cyclo(D-arginyl-L-arginyl-L-arginyl-L-lysyl-L-seryl-4-phenyl-L-phenylalanyl-L-seryl-D-phenylalanyl)
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cyclo(L-alanylglycyl-L-alanyl-L-arginyl-L-lysyl-L-serylglycyl-L-cysteinyl)
-
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cyclo(L-alanylglycyl-L-lysyl-L-alanyl-L-lysyl-L-serylglycyl-L-cysteinyl)
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cyclo(L-alanylglycyl-L-lysyl-L-arginyl-L-alanyl-L-serylglycyl-L-cysteinyl)
-
-
cyclo(L-alanylglycyl-L-lysyl-L-arginyl-L-lysyl-L-alanylglycyl-L-cysteinyl)
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cyclo(L-alanylglycyl-L-lysyl-L-arginyl-L-lysyl-L-seryl-L-phenylalanyl-L-cysteinyl)
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cyclo(L-alanylglycyl-L-lysyl-L-arginyl-L-lysyl-L-serylglycyl-L-alanyl)
-
-
cyclo(L-alanylglycyl-L-lysyl-L-arginyl-L-lysyl-L-serylglycyl-L-cysteinyl)
-
-
cyclo(L-arginyl-L-lysyl-L-seryl-4-phenyl-L-phenylalanyl-L-seryl-D-phenylalanyl-D-prolyl-L-arginyl)
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cyclo(L-arginyl-L-lysyl-L-seryl-4-phenyl-L-phenylalanyl-L-seryl-D-phenylalanyl-D-prolyl-L-lysyl)
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cyclo-[L-Pro-L-Phe-L-Leu-L-Lys-Gly-L-Val-L-Tyr-L-Glu-L-Asp-L-Phe-L-Phe-Gly]
-
-
cyclopropionyl-Lys-Lys-Arg
cyclo[3-(1-naphthyl)-L-alanyl-D-phenylalanyl-D-arginyl-L-arginyl-L-arginyl-L-lysyl-L-alanyl-(2S)-2-amino-4-phenylbutanoyl]
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cyclo[3-(1-naphthyl)-L-alanyl-D-phenylalanyl-D-arginyl-L-arginyl-L-arginyl-L-lysyl-L-seryl-(2S)-2-amino-4-phenylbutanoyl]
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-
cyclo[3-(1-naphthyl)-L-alanyl-D-phenylalanyl-D-arginyl-L-arginyl-L-arginyl-L-lysyl-N6-[CH2NH]-L-alanyl-(2S)-2-amino-4-phenylbutanoyl]
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-
cyclo[3-(2-naphthyl)-D-alanyl-D-arginyl-L-arginyl-L-arginyl-L-lysyl-3-(2-naphthyl)-D-alanyl-(2S)-2-amino-4-phenylbutanoyl-L-phenylalanyl]
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-
cyclo[3-(2-naphthyl)-D-alanyl-D-arginyl-L-arginyl-L-arginyl-L-lysyl-D-phenylalanyl-(2S)-2-amino-4-phenylbutanoyl-L-phenylalanyl]
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-
cyclo[3-(2-naphthyl)-L-alanyl-D-phenylalanyl-D-arginyl-L-arginyl-L-arginyl-L-lysyl-L-seryl-(2S)-2-amino-4-phenylbutanoyl]
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cyclo[3-(2-naphthyl)-L-alanyl-L-seryl-D-phenylalanyl-D-prolyl-L-lysyl-L-arginyl-L-lysyl-L-seryl]
-
-
cyclo[D-alanyl-L-lysyl-L-arginyl-L-lysyl-L-seryl-(2S)-2-amino-4-phenylbutanoyl-L-seryl-D-phenylalanyl]
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-
cyclo[L-alany-(2R)-2-phenylglycyl-L-lysyl-L-arginyl-L-lysyl-L-seryl-(2S)-2-amino-4-phenylbutanoyl]
-
-
cyclo[L-alany-(2S)-2-phenylglycyl-L-lysyl-L-arginyl-L-lysyl-L-seryl-(2S)-2-amino-4-phenylbutanoyl]
-
-
cyclo[L-alanyl-(2R)-2-amino-4-phenylbutanoylglycyl-L-lysyl-L-arginyl-L-lysyl-L-seryl-(2S)-2-amino-4-phenylbutanoyl]
-
-
cyclo[L-alanyl-(2S)-2-amino-4-phenylbutanoylglycyl-L-lysyl-L-arginyl-L-lysyl-L-seryl-(2S)-2-amino-4-phenylbutanoyl]
-
-
cyclo[L-alanyl-D-phenylalanylglycyl-L-lysyl-L-arginyl-L-lysyl-L-seryl-(2S)-2-amino-4-phenylbutanoyl]
-
-
cyclo[L-alanyl-L-lysyl-L-arginyl-L-lysyl-L-seryl-(2S)-2-amino-4-phenylbutanoyl-L-seryl-D-phenylalanyl]
-
-
cyclo[L-alanyl-L-phenylalanylglycyl-L-lysyl-L-arginyl-L-lysyl-L-seryl-(2S)-2-amino-4-phenylbutanoyl]
-
-
cyclo[L-alanylglycyl-L-lysyl-L-arginyl-L-lysyl-L-seryl-(2R)-2-amino-4-phenylbutanoyl-L-cysteinyl]
-
-
cyclo[L-alanylglycyl-L-lysyl-L-arginyl-L-lysyl-L-seryl-(2S)-2-amino-4-phenylbutanoyl-L-alanyl]
-
-
cyclo[L-alanylglycyl-L-lysyl-L-arginyl-L-lysyl-L-seryl-(2S)-2-amino-4-phenylbutanoyl-L-cysteinyl]
-
-
cyclo[L-alanylglycyl-L-lysyl-L-arginyl-L-lysyl-L-seryl-(2S)-2-phenylglycyl-L-cysteinyl]
-
-
cyclo[L-arginyl-L-lysyl-L-seryl-(2S)-2-amino-4-phenylbutanoyl-L-seryl-D-phenylalanyl-D-prolyl-L-lysyl]
-
-
cyclo[L-arginyl-L-lysyl-L-seryl-(2S)-2-amino-4-phenylbutanoyl-L-seryl-D-phenylalanyl-L-prolyl-L-lysyl]
-
-
cyclo[L-arginyl-L-lysyl-L-seryl-(2S)-2-amino-4-phenylbutanoyl-L-seryl-D-phenylalanylglycyl-L-lysyl]
-
-
D-methionyl-N-(4-nitrobenzyl)-L-prolinamide
-
64% inhibition
D-methionyl-N-benzyl-L-prolinamide
-
42% inhibition
D-methionyl-N-phenyl-L-prolinamide
-
below 50% inhibition
decanoyl-Arg-Val-Lys-Arg-chloromethylketone
-
completely inhibits autolysis of the NS2B-NS3pro construct
diphenyl (1-[[(benzyloxy)carbonyl]amino]-3-carbamimidamidopropyl)phosphonate
-
-
diphenyl (1-[[(benzyloxy)carbonyl]amino]-4-carbamimidamidobutyl)phosphonate
-
12% inhibition
diphenyl (3-amino-1-[[(benzyloxy)carbonyl]amino]-3-oxopropyl)phosphonate
-
15% inhibition
diphenyl (3-amino-1-[[(benzyloxy)carbonyl]amino]propyl)phosphonate
-
12% inhibition
diphenyl (5-amino-1-[[(benzyloxy)carbonyl]amino]pentyl)phosphonate
-
-
diphenyl ([4-(1H-benzimidazol-1-yl)phenyl][[(benzyloxy)carbonyl]amino]methyl)phosphonate
-
4% inhibition
diphenyl ([[(benzyloxy)carbonyl]amino][4-(1H-pyrazol-1-yl)phenyl]methyl)phosphonate
-
5% inhibition
diphenyl ([[(benzyloxy)carbonyl]amino][4-(4-methylpiperazin-1-yl)phenyl]methyl)phosphonate
-
3% inhibition
diphenyl ([[(benzyloxy)carbonyl]amino][4-(morpholin-4-yl)phenyl]methyl)phosphonate
-
1% inhibition
diphenyl [(3-aminophenyl)[[(benzyloxy)carbonyl]amino]methyl]phosphonate
-
8% inhibition
diphenyl [(4-aminophenyl)[[(benzyloxy)carbonyl]amino]methyl]phosphonate
-
16% inhibition
diphenyl [1-[[(benzyloxy)carbonyl]amino]-3-(carbamimidoylsulfanyl)propyl]phosphonate
-
22% inhibition
diphenyl [2-(4-aminophenyl)-1-[[(benzyloxy)carbonyl]amino]ethyl]phosphonate
diphenyl [[[(benzyloxy)carbonyl]amino](3-carbamimidamidophenyl)methyl]phosphonate
-
11% inhibition
diphenyl [[[(benzyloxy)carbonyl]amino](3-nitrophenyl)methyl]phosphonate
-
4% inhibition
diphenyl [[[(benzyloxy)carbonyl]amino](4-carbamimidamidophenyl)methyl]phosphonate
-
-
diphenyl [[[(benzyloxy)carbonyl]amino](4-carbamimidoylphenyl)methyl]phosphonate
-
22% inhibition
diphenyl [[[(benzyloxy)carbonyl]amino](4-cyanophenyl)methyl]phosphonate
-
8% inhibition
diphenyl [[[(benzyloxy)carbonyl]amino](4-nitrophenyl)methyl]phosphonate
-
3% inhibition
diphenyl [[[(benzyloxy)carbonyl]amino](6-carbamimidoylnaphthalen-2-yl)methyl]phosphonate
-
12% inhibition
diphenyl [[[(benzyloxy)carbonyl]amino](6-cyanonaphthalen-2-yl)methyl]phosphonate
-
2% inhibition
diphenyl [[[(benzyloxy)carbonyl]amino](carbamimidamido)methyl]phosphonate
-
-
EDTA
-
zinc-selective chelator, inhibits NS2/3 auto-cleavage and NS3 protease activity
L-methionyl-N-(4-nitrophenyl)-L-prolinamide
-
68% inhibition
myricetin
-
binds to a specific allosteric binding site of the enzyme
N'-(2-ethylhexyl)-N'-(6-[N'-[N-(3-methylheptan-2-yl)carbamimidoyl]carbamimidamido]hexyl)imidodicarbonimidic diamide (non-preferred name)
-
-
N-(6-nitro-2,3-dihydro-1,3-benzothiazol-2-yl)-2-([4-(trifluoromethyl)phenyl]sulfanyl)benzamide
-
EC50 value 0.1 microM
N-(6-nitro-2,3-dihydro-1,3-benzothiazol-2-yl)-3-[(4-nitrophenyl)sulfanyl]benzamide
-
EC50 value 0.3 microM
N-(9-ethylcarbazol-3-yl)-2-[(4-ethyl-5-furan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
-
68.8% inhibition at 0.05 mM
N-benzyl-N,N-dimethyl-2-[2-[4-(2,2,3-trimethylpentan-3-yl)phenoxy]ethoxy]ethanaminium
-
-
N-[(2S)-1-[[(trans-4-carbamimidamidocyclohexyl)methyl]amino]-4-(4-carbamimidamidophenyl)-1-oxobutan-2-yl]-N2-(phenylacetyl)-L-lysinamide
N-[(2S)-1-[[(trans-4-carbamimidamidocyclohexyl)methyl]amino]-4-[3-(carbamimidamidomethyl)cyclohexa-1,5-dien-1-yl]-1-oxobutan-2-yl]-N2-(phenylacetyl)-L-lysinamide
N-[(2S)-1-[[(trans-4-carbamimidamidocyclohexyl)methyl]amino]-4-[4-(carbamimidamidomethyl)phenyl]-1-oxobutan-2-yl]-N2-(phenylacetyl)-L-lysinamide
N-[(2S)-4-[3-(aminomethyl)phenyl]-1-[[(trans-4-carbamimidamidocyclohexyl)methyl]amino]-1-oxobutan-2-yl]-N2-(phenylacetyl)-L-lysinamide
N-[(2S)-4-[4-(aminomethyl)phenyl]-1-[[(trans-4-carbamimidamidocyclohexyl)methyl]amino]-1-oxobutan-2-yl]-N2-(phenylacetyl)-L-ornithinamide
N-[(2S)-6-amino-1-([(2S)-6-amino-1-[(3R)-3-(carbamimidamidomethyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino)-1-oxohexan-2-yl]-2-(biphenyl-4-yl)acetamide
-
-
N-[(2S)-6-amino-1-([(2S)-6-amino-1-[(3S)-3-(carbamimidamidomethyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino)-1-oxohexan-2-yl]-2-(biphenyl-4-yl)acetamide
-
-
N-[(2S)-6-amino-1-([(2S)-6-amino-1-[4-(carbamimidamidomethyl)piperidin-1-yl]-1-oxohexan-2-yl]amino)-1-oxohexan-2-yl]-2-(biphenyl-4-yl)acetamide
-
-
N-[(trans-4-carbamimidamidocyclohexyl)methyl]-N2-[(2S)-4-(3-carbamimidamidophenyl)-2-[(phenylacetyl)amino]butanoyl]-L-lysinamide
N-[(trans-4-carbamimidamidocyclohexyl)methyl]-N2-[(2S)-4-[3-(carbamimidamidomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]-L-lysinamide
N-[(trans-4-carbamimidamidocyclohexyl)methyl]-N2-[(2S)-4-[4-(carbamimidamidomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]-L-lysinamide
N-[4-[5-(4-acetamidophenyl)pentyl]phenyl]acetamide
NSC86414
N2-(1,3-benzodioxol-5-ylacetyl)-L-lysyl-L-lysinamide
N2-(1,3-thiazol-2-yl)-L-arginyl-N-[(1S)-2-amino-2-oxo-1-(4-[[4-(trifluoromethyl)benzyl]oxy]phenyl)ethyl]-L-lysinamide
-
-
N2-(4-[(Z)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl)-L-lysyl-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-L-lysinamide
-
-
N2-(adamant-1-yl(amino)acetyl)-L-lysyl-L-lysinamide
N2-(adamant-1-ylacetyl)-L-lysyl-L-lysinamide
N2-(biphenyl-3-ylacetyl)-L-lysyl-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-L-lysinamide
-
C-terminal agmatine peptidomimetic inhibitor, competitive
N2-(biphenyl-4-ylacetyl)-L-lysyl-L-Lys-L-Arg-aldehyde
-
-
N2-(biphenyl-4-ylacetyl)-L-lysyl-L-lysinamide
N2-(biphenyl-4-ylacetyl)-L-lysyl-N-(4-carbamimidamidobutyl)-L-lysinamide
-
-
N2-(biphenyl-4-ylacetyl)-L-lysyl-N-(trans-4-carbamimidamidocyclohexyl)-L-lysinamide
-
-
N2-(biphenyl-4-ylacetyl)-L-lysyl-N-[(2E)-4-carbamimidamidobut-2-en-1-yl]-L-lysinamide
-
-
N2-(biphenyl-4-ylcarbonyl)-L-lysyl-N-(2-carbamimidamidoethyl)-L-lysinamide
-
-
N2-(biphenyl-4-ylcarbonyl)-L-lysyl-N-(3-carbamimidamidopropyl)-L-lysinamide
-
-
N2-(biphenyl-4-ylcarbonyl)-L-lysyl-N-(5-carbamimidamidopentyl)-L-lysinamide
-
-
N2-(cyclohexylacetyl)-L-lysyl-L-lysinamide
N2-(phenylacetyl)-L-lysyl-L-lysinamide
N2-(phenylacetyl)-L-lysyl-L-lysine
N2-(phenylacetyl)-L-lysyl-L-lysyl-3-methylvalinamide
N2-(phenylacetyl)-L-lysyl-L-lysyl-D-alaninamide
N2-(phenylacetyl)-L-lysyl-L-lysyl-L-alaninamide
N2-(phenylacetyl)-L-lysyl-L-lysyl-L-prolinamide
N2-(phenylacetyl)-L-lysyl-L-lysyl-L-valinamide
N2-(phenylacetyl)-L-lysyl-L-lysyl-N2-methylglycinamide
N2-(phenylacetyl)-L-lysyl-L-lysylglycinamide
N2-(phenylacetyl)-L-lysyl-N-(2-aminoprop-2-en-1-yl)-L-lysinamide
N2-(phenylacetyl)-L-lysyl-N-(4-amino-4-oxobutyl)-L-lysinamide
N2-(phenylacetyl)-L-lysyl-N-(5-amino-5-oxopentyl)-L-lysinamide
N2-(phenylacetyl)-L-ornithyl-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-L-lysinamide
N2-(thiophen-2-ylcarbonyl)-L-arginyl-N-[(1S)-2-amino-2-oxo-1-(4-[[4-(trifluoromethyl)benzyl]oxy]phenyl)ethyl]-L-lysinamide
the compound inhibits both unlinked and linked protease with similar potency
N2-acetyl-L-lysyl-N-(4-carbamimidamidobutyl)-L-lysinamide
-
-
N2-phenylacetyl-L-Lys-L-Lys-L-Arg-aldehyde
-
-
N2-[(2S)-4-[3-(aminomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-L-lysinamide
N2-[(2S)-4-[4-(aminomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-L-lysinamide
N2-[(3,4-dichlorophenyl)acetyl]-L-lysyl-N-[(1S)-1-(1-carbamimidoylpiperidin-4-yl)-2-oxoethyl]-L-lysinamide
-
-
N2-[(3,4-dichlorophenyl)acetyl]-L-ornithyl-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-L-lysinamide
-
-
N2-[(3,4-dimethylphenyl)acetyl]-L-lysyl-L-lysinamide
N2-[(3,4-dimethylphenyl)acetyl]-L-lysyl-L-lysylglycinamide
N2-[(3-aminophenyl)acetyl]-L-lysyl-L-lysinamide
N2-[(4-hydroxyphenyl)acetyl]-L-lysyl-L-lysinamide
N2-[(acetylamino)(phenyl)acetyl]-L-lysyl-L-lysinamide
N2-[amino(phenyl)acetyl]-L-lysyl-L-lysinamide
N2-[[3-(aminomethyl)phenyl]acetyl]-L-lysyl-L-lysinamide
N2-[[3-(carbamimidamidomethyl)phenyl]acetyl]-L-lysyl-L-lysinamide
N2-[[4-(aminomethyl)phenyl]acetyl]-L-lysyl-L-lysinamide
N2-[[4-(carbamimidamidomethyl)phenyl]acetyl]-L-arginyl-3-methyl-L-valyl-N-(4-carbamimidoylbenzyl)-L-argininamide
N2-[[4-(carbamimidamidomethyl)phenyl]acetyl]-L-arginyl-L-arginyl-N-(4-carbamimidoylbenzyl)-L-argininamide
N2-[[4-(carbamimidamidomethyl)phenyl]acetyl]-L-arginyl-L-lysyl-N-(4-carbamimidoylbenzyl)-L-argininamide
N2-[[4-(carbamimidamidomethyl)phenyl]acetyl]-L-arginyl-L-valyl-N-(4-carbamimidoylbenzyl)-L-argininamide
N2-[[4-(carbamimidamidomethyl)phenyl]acetyl]-L-lysyl-L-lysinamide
Na2SO4
-
kosmotropic salts of the Hofmeisters series strongly inhibit in decreasing order: sodium citrate, SO42-, acetate, Cl-
NaOAc
-
kosmotropic salts of the Hofmeisters series strongly inhibit in decreasing order: sodium citrate, SO42-, acetate, Cl-
nona-D-Arg-amide
-
completely inhibits autolysis of the NS2B-NS3pro construct
phenylpropionyl-Lys-Arg-Arg
pinocembrin
-
compound from Boesenbergia rotunda (L.) Mansf. Kulturpfl.
pinostrobin
-
flavanone, non-competetive inhibitor, compound from Boesenbergia rotunda (L.) Mansf. Kulturpfl.
Sodium citrate
-
kosmotropic salts of the Hofmeisters series strongly inhibit in decreasing order: sodium citrate, SO42-, acetate, Cl-
trifluoroacetyl-Lys-Lys-Arg
[2-(2-cyanoethyl)-5-methylpyrazol-3-yl] benzoate
-
105.9% inhibition at 0.05 mM
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
-
51.6% inhibition at 0.05 mM
[4-methyl-5-(3-methylbut-2-en-1-yl)-6-phenylcyclohex-3-en-1-yl](2,4,6-trimethoxyphenyl)methanone
-
-
[5-(3-methylbut-2-en-1-yl)-6-phenylcyclohex-3-en-1-yl](2,4,6-trimethoxyphenyl)methanone
-
-
[5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] furan-2-carboxylate
-
107.7% inhibition at 0.05 mM
[5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate
-
99.1% inhibition at 0.05 mM
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2-bromobenzoate
-
112.5% inhibition at 0.05 mM
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] benzoate
-
115.6% inhibition at 0.05 mM
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] furan-2-carboxylate
-
99.3% inhibition at 0.05 mM
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate
-
116.3% inhibition at 0.05 mM
[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] furan-2-carboxylate
-
96.6% inhibition at 0.05 mM
[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate
-
86.8% inhibition at 0.05 mM
[6-(4-methoxyphenyl)-4-methyl-5-(3-methylbut-2-en-1-yl)cyclohex-3-en-1-yl](2,4,6-trimethoxyphenyl)methanone
-
-
(2S)-4-[3-(aminomethyl)phenyl]-2-([(2S)-4-[3-(aminomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]amino)-N-[(trans-4-carbamimidamidocyclohexyl)methyl]butanamide
-
5.5% inhibition
(2S)-4-[3-(aminomethyl)phenyl]-2-([(2S)-4-[3-(aminomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]amino)-N-[(trans-4-carbamimidamidocyclohexyl)methyl]butanamide
-
-
(2S)-4-[4-(aminomethyl)phenyl]-2-([(2S)-4-[4-(aminomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]amino)-N-[(trans-4-carbamimidamidocyclohexyl)methyl]butanamide
-
10.8% inhibition
(2S)-4-[4-(aminomethyl)phenyl]-2-([(2S)-4-[4-(aminomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]amino)-N-[(trans-4-carbamimidamidocyclohexyl)methyl]butanamide
-
-
(2S)-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-4-[3-(carbamimidamidomethyl)phenyl]-2-([(2S)-4-[3-(carbamimidamidomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]amino)butanamide
-
-
(2S)-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-4-[3-(carbamimidamidomethyl)phenyl]-2-([(2S)-4-[3-(carbamimidamidomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]amino)butanamide
-
-
(2S)-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-4-[4-(carbamimidamidomethyl)phenyl]-2-([(2S)-4-[4-(carbamimidamidomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]amino)butanamide
-
17.1% inhibition
(2S)-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-4-[4-(carbamimidamidomethyl)phenyl]-2-([(2S)-4-[4-(carbamimidamidomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]amino)butanamide
-
-
1-(4-[3-[4-(furan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl)methanamine
-
-
1-(4-[3-[4-(furan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl)methanamine
-
-
1-(4-[3-[4-(furan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl)methanamine
-
-
2-naphthoyl-Lys-Arg-Arg
-
-
2-naphthoyl-Lys-Arg-Arg
-
-
4-(guanidinomethyl)-phenylacetyl-Lys-Lys-Arg-NH2
-
-
4-(guanidinomethyl)-phenylacetyl-Lys-Lys-Arg-NH2
-
-
4-aminobenzoyl-Lys-Arg-Arg
-
-
4-aminobenzoyl-Lys-Arg-Arg
-
-
4-aminobenzoyl-Lys-Lys-Arg
-
-
4-aminobenzoyl-Lys-Lys-Arg
-
-
4-aminophenylacetyl-Lys-Arg-Arg
-
-
4-aminophenylacetyl-Lys-Arg-Arg
-
-
4-phenylphenylacetyl-Lys-Arg-Arg
-
-
4-phenylphenylacetyl-Lys-Arg-Arg
-
-
4-phenylphenylacetyl-Lys-Lys-Arg
-
-
4-phenylphenylacetyl-Lys-Lys-Arg
-
-
4-[3-acetyl-5-(2-phenylquinolin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]benzoic acid
-
-
4-[3-acetyl-5-(2-phenylquinolin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]benzoic acid
-
-
acetyl-Ala-Arg-agmatine
-
-
acetyl-Ala-Arg-agmatine
-
-
acetyl-Ala-Lys-agmatine
-
-
acetyl-Ala-Lys-agmatine
-
-
acetyl-Arg-Lys-agmatine
-
-
acetyl-Arg-Lys-agmatine
-
-
acetyl-Lys-Arg-Arg
-
-
acetyl-Lys-Lys-agmatine
-
-
acetyl-Lys-Lys-agmatine
-
-
acetyl-Lys-Lys-Arg
-
-
acetyl-Trp-Lys-agmatine
-
-
acetyl-Trp-Lys-agmatine
-
-
Aprotinin
-
-
Aprotinin
bovine pancreatic trypsin inhibitor, BPTI
Aprotinin
-
non-specific inhibitor of NS2B-NS3pro, full inhibition at 0.001 mM
Aprotinin
-
completely inhibits autolysis of the NS2B-NS3pro construct
Aprotinin
bovine pancreatic trypsin inhibitor, BPTI
Aprotinin
a 60-amino acid bovine pancreatic trypsin inhibitor and an efficient inhibitor of ZIKV NS2B-NS3pro
benzoyl-Lys-Lys(acetyl)-Arg
-
-
benzoyl-Lys-Lys(acetyl)-Arg
-
-
benzoyl-Lys-Lys(benzoyl)-Arg
-
-
benzoyl-Lys-Lys(benzoyl)-Arg
-
-
benzoyl-Lys-Lys(benzyl)-Arg
-
-
benzoyl-Lys-Lys(benzyl)-Arg
-
-
benzoyl-Lys-Lys(p-anisoyl)-Arg
-
-
benzoyl-Lys-Lys(p-anisoyl)-Arg
-
-
benzoyl-Lys-Lys-Arg
-
-
benzoyl-Nle-Lys-Arg-Arg
-
-
benzoyl-Nle-Lys-Arg-Arg
-
-
benzoyl-Nle-Lys-Arg-Arg
-
-
Bovine pancreatic trypsin inhibitor
pseudocontact shifts from a lanthanide tag show that NS2Bc remains in the closed conformation also in the complex with
-
Bovine pancreatic trypsin inhibitor
-
BPTI
-
Bovine pancreatic trypsin inhibitor
BPTI
-
cinnamoyl-Lys-Arg-Arg
-
-
cinnamoyl-Lys-Arg-Arg
-
-
cyclopropionyl-Lys-Lys-Arg
-
-
cyclopropionyl-Lys-Lys-Arg
-
-
diphenyl [2-(4-aminophenyl)-1-[[(benzyloxy)carbonyl]amino]ethyl]phosphonate
-
-
diphenyl [2-(4-aminophenyl)-1-[[(benzyloxy)carbonyl]amino]ethyl]phosphonate
-
11% inhibition
N-[(2S)-1-[[(trans-4-carbamimidamidocyclohexyl)methyl]amino]-4-(4-carbamimidamidophenyl)-1-oxobutan-2-yl]-N2-(phenylacetyl)-L-lysinamide
-
14.7% inhibition
N-[(2S)-1-[[(trans-4-carbamimidamidocyclohexyl)methyl]amino]-4-(4-carbamimidamidophenyl)-1-oxobutan-2-yl]-N2-(phenylacetyl)-L-lysinamide
-
-
N-[(2S)-1-[[(trans-4-carbamimidamidocyclohexyl)methyl]amino]-4-[3-(carbamimidamidomethyl)cyclohexa-1,5-dien-1-yl]-1-oxobutan-2-yl]-N2-(phenylacetyl)-L-lysinamide
-
-
N-[(2S)-1-[[(trans-4-carbamimidamidocyclohexyl)methyl]amino]-4-[3-(carbamimidamidomethyl)cyclohexa-1,5-dien-1-yl]-1-oxobutan-2-yl]-N2-(phenylacetyl)-L-lysinamide
-
-
N-[(2S)-1-[[(trans-4-carbamimidamidocyclohexyl)methyl]amino]-4-[4-(carbamimidamidomethyl)phenyl]-1-oxobutan-2-yl]-N2-(phenylacetyl)-L-lysinamide
-
-
N-[(2S)-1-[[(trans-4-carbamimidamidocyclohexyl)methyl]amino]-4-[4-(carbamimidamidomethyl)phenyl]-1-oxobutan-2-yl]-N2-(phenylacetyl)-L-lysinamide
-
-
N-[(2S)-4-[3-(aminomethyl)phenyl]-1-[[(trans-4-carbamimidamidocyclohexyl)methyl]amino]-1-oxobutan-2-yl]-N2-(phenylacetyl)-L-lysinamide
-
-
N-[(2S)-4-[3-(aminomethyl)phenyl]-1-[[(trans-4-carbamimidamidocyclohexyl)methyl]amino]-1-oxobutan-2-yl]-N2-(phenylacetyl)-L-lysinamide
-
-
N-[(2S)-4-[4-(aminomethyl)phenyl]-1-[[(trans-4-carbamimidamidocyclohexyl)methyl]amino]-1-oxobutan-2-yl]-N2-(phenylacetyl)-L-ornithinamide
-
-
N-[(2S)-4-[4-(aminomethyl)phenyl]-1-[[(trans-4-carbamimidamidocyclohexyl)methyl]amino]-1-oxobutan-2-yl]-N2-(phenylacetyl)-L-ornithinamide
-
-
N-[(trans-4-carbamimidamidocyclohexyl)methyl]-N2-[(2S)-4-(3-carbamimidamidophenyl)-2-[(phenylacetyl)amino]butanoyl]-L-lysinamide
-
-
N-[(trans-4-carbamimidamidocyclohexyl)methyl]-N2-[(2S)-4-(3-carbamimidamidophenyl)-2-[(phenylacetyl)amino]butanoyl]-L-lysinamide
-
-
N-[(trans-4-carbamimidamidocyclohexyl)methyl]-N2-[(2S)-4-[3-(carbamimidamidomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]-L-lysinamide
-
31.1% inhibition
N-[(trans-4-carbamimidamidocyclohexyl)methyl]-N2-[(2S)-4-[3-(carbamimidamidomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]-L-lysinamide
-
-
N-[(trans-4-carbamimidamidocyclohexyl)methyl]-N2-[(2S)-4-[4-(carbamimidamidomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]-L-lysinamide
-
-
N-[(trans-4-carbamimidamidocyclohexyl)methyl]-N2-[(2S)-4-[4-(carbamimidamidomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]-L-lysinamide
-
-
N2-(1,3-benzodioxol-5-ylacetyl)-L-lysyl-L-lysinamide
-
19.9% inhibition
N2-(1,3-benzodioxol-5-ylacetyl)-L-lysyl-L-lysinamide
-
-
N2-(adamant-1-yl(amino)acetyl)-L-lysyl-L-lysinamide
-
14.6% inhibition
N2-(adamant-1-yl(amino)acetyl)-L-lysyl-L-lysinamide
-
-
N2-(adamant-1-ylacetyl)-L-lysyl-L-lysinamide
-
24.2% inhibition
N2-(adamant-1-ylacetyl)-L-lysyl-L-lysinamide
-
-
N2-(biphenyl-4-ylacetyl)-L-lysyl-L-lysinamide
-
27.1% inhibition
N2-(biphenyl-4-ylacetyl)-L-lysyl-L-lysinamide
-
-
N2-(cyclohexylacetyl)-L-lysyl-L-lysinamide
-
31.7% inhibition; 36.7% inhibition
N2-(cyclohexylacetyl)-L-lysyl-L-lysinamide
-
-
N2-(phenylacetyl)-L-lysyl-L-lysinamide
-
20.8% inhibition
N2-(phenylacetyl)-L-lysyl-L-lysinamide
-
-
N2-(phenylacetyl)-L-lysyl-L-lysine
-
-
N2-(phenylacetyl)-L-lysyl-L-lysine
-
-
N2-(phenylacetyl)-L-lysyl-L-lysyl-3-methylvalinamide
-
6.4% inhibition
N2-(phenylacetyl)-L-lysyl-L-lysyl-3-methylvalinamide
-
-
N2-(phenylacetyl)-L-lysyl-L-lysyl-D-alaninamide
-
12.0% inhibition
N2-(phenylacetyl)-L-lysyl-L-lysyl-D-alaninamide
-
-
N2-(phenylacetyl)-L-lysyl-L-lysyl-L-alaninamide
-
5.6% inhibition
N2-(phenylacetyl)-L-lysyl-L-lysyl-L-alaninamide
-
-
N2-(phenylacetyl)-L-lysyl-L-lysyl-L-prolinamide
-
5.2% inhibition
N2-(phenylacetyl)-L-lysyl-L-lysyl-L-prolinamide
-
-
N2-(phenylacetyl)-L-lysyl-L-lysyl-L-valinamide
-
12.0% inhibition
N2-(phenylacetyl)-L-lysyl-L-lysyl-L-valinamide
-
-
N2-(phenylacetyl)-L-lysyl-L-lysyl-N2-methylglycinamide
-
3.2% inhibition
N2-(phenylacetyl)-L-lysyl-L-lysyl-N2-methylglycinamide
-
-
N2-(phenylacetyl)-L-lysyl-L-lysylglycinamide
-
30.7% inhibition
N2-(phenylacetyl)-L-lysyl-L-lysylglycinamide
-
-
N2-(phenylacetyl)-L-lysyl-N-(2-aminoprop-2-en-1-yl)-L-lysinamide
-
35.1% inhibition
N2-(phenylacetyl)-L-lysyl-N-(2-aminoprop-2-en-1-yl)-L-lysinamide
-
-
N2-(phenylacetyl)-L-lysyl-N-(4-amino-4-oxobutyl)-L-lysinamide
-
26.3% inhibition
N2-(phenylacetyl)-L-lysyl-N-(4-amino-4-oxobutyl)-L-lysinamide
-
-
N2-(phenylacetyl)-L-lysyl-N-(5-amino-5-oxopentyl)-L-lysinamide
-
-
N2-(phenylacetyl)-L-lysyl-N-(5-amino-5-oxopentyl)-L-lysinamide
-
-
N2-(phenylacetyl)-L-ornithyl-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-L-lysinamide
-
-
N2-(phenylacetyl)-L-ornithyl-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-L-lysinamide
-
-
N2-[(2S)-4-[3-(aminomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-L-lysinamide
-
-
N2-[(2S)-4-[3-(aminomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-L-lysinamide
-
-
N2-[(2S)-4-[4-(aminomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-L-lysinamide
-
12.4% inhibition
N2-[(2S)-4-[4-(aminomethyl)phenyl]-2-[(phenylacetyl)amino]butanoyl]-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-L-lysinamide
-
-
N2-[(3,4-dimethylphenyl)acetyl]-L-lysyl-L-lysinamide
-
25.1% inhibition
N2-[(3,4-dimethylphenyl)acetyl]-L-lysyl-L-lysinamide
-
-
N2-[(3,4-dimethylphenyl)acetyl]-L-lysyl-L-lysylglycinamide
-
45.0% inhibition
N2-[(3,4-dimethylphenyl)acetyl]-L-lysyl-L-lysylglycinamide
-
-
N2-[(3-aminophenyl)acetyl]-L-lysyl-L-lysinamide
-
27.5% inhibition
N2-[(3-aminophenyl)acetyl]-L-lysyl-L-lysinamide
-
-
N2-[(4-hydroxyphenyl)acetyl]-L-lysyl-L-lysinamide
-
27.5% inhibition
N2-[(4-hydroxyphenyl)acetyl]-L-lysyl-L-lysinamide
-
-
N2-[(acetylamino)(phenyl)acetyl]-L-lysyl-L-lysinamide
-
-
N2-[(acetylamino)(phenyl)acetyl]-L-lysyl-L-lysinamide
-
-
N2-[amino(phenyl)acetyl]-L-lysyl-L-lysinamide
-
-
N2-[amino(phenyl)acetyl]-L-lysyl-L-lysinamide
-
-
N2-[[3-(aminomethyl)phenyl]acetyl]-L-lysyl-L-lysinamide
-
12.4% inhibition
N2-[[3-(aminomethyl)phenyl]acetyl]-L-lysyl-L-lysinamide
-
-
N2-[[3-(carbamimidamidomethyl)phenyl]acetyl]-L-lysyl-L-lysinamide
-
32.3% inhibition
N2-[[3-(carbamimidamidomethyl)phenyl]acetyl]-L-lysyl-L-lysinamide
-
-
N2-[[4-(aminomethyl)phenyl]acetyl]-L-lysyl-L-lysinamide
-
31.7% inhibition
N2-[[4-(aminomethyl)phenyl]acetyl]-L-lysyl-L-lysinamide
-
-
N2-[[4-(carbamimidamidomethyl)phenyl]acetyl]-L-arginyl-3-methyl-L-valyl-N-(4-carbamimidoylbenzyl)-L-argininamide
-
-
N2-[[4-(carbamimidamidomethyl)phenyl]acetyl]-L-arginyl-3-methyl-L-valyl-N-(4-carbamimidoylbenzyl)-L-argininamide
-
-
N2-[[4-(carbamimidamidomethyl)phenyl]acetyl]-L-arginyl-L-arginyl-N-(4-carbamimidoylbenzyl)-L-argininamide
-
-
N2-[[4-(carbamimidamidomethyl)phenyl]acetyl]-L-arginyl-L-arginyl-N-(4-carbamimidoylbenzyl)-L-argininamide
-
-
N2-[[4-(carbamimidamidomethyl)phenyl]acetyl]-L-arginyl-L-lysyl-N-(4-carbamimidoylbenzyl)-L-argininamide
-
-
N2-[[4-(carbamimidamidomethyl)phenyl]acetyl]-L-arginyl-L-lysyl-N-(4-carbamimidoylbenzyl)-L-argininamide
-
-
N2-[[4-(carbamimidamidomethyl)phenyl]acetyl]-L-arginyl-L-valyl-N-(4-carbamimidoylbenzyl)-L-argininamide
-
-
N2-[[4-(carbamimidamidomethyl)phenyl]acetyl]-L-arginyl-L-valyl-N-(4-carbamimidoylbenzyl)-L-argininamide
-
-
N2-[[4-(carbamimidamidomethyl)phenyl]acetyl]-L-lysyl-L-lysinamide
-
65.0% inhibition
N2-[[4-(carbamimidamidomethyl)phenyl]acetyl]-L-lysyl-L-lysinamide
-
-
NaCl
-
decreases activity by more than 40% at 50 mM and more than 70% at 250 mM
NaCl
-
kosmotropic salts of the Hofmeisters series strongly inhibit in decreasing order: sodium citrate, SO42-, acetate, Cl-
NaCl
decreases activity by more than 40% at 50 mM and more than 70% at 250 mM
NaCl
decreases activity by more than 40% at 50 mM and more than 70% at 250 mM
NaCl
decreases activity less than 25% at 250 mM
NaCl
-
decreases activity by more than 40% at 50 mM and more than 70% at 250 mM
NaCl
-
decreases activity by more than 40% at 50 mM and more than 70% at 250 mM
panduratin A
-
-
panduratin A
-
cyclohexenyl chalcone derivative, competetive inhibitor, compound from Boesenbergia rotunda (L.) Mansf. Kulturpfl.
phenylacetyl-Lys-Arg-Arg
-
-
phenylacetyl-Lys-Arg-Arg
-
-
phenylacetyl-Lys-Lys-Arg
-
-
phenylacetyl-Lys-Lys-Arg
-
-
phenylpropionyl-Lys-Arg-Arg
-
-
phenylpropionyl-Lys-Arg-Arg
-
-
propionyl-Lys-Arg-Arg
-
-
propionyl-Lys-Arg-Arg
-
-
propionyl-Lys-Lys-Arg
-
-
propionyl-Lys-Lys-Arg
-
-
quercetin
-
molecular docking study. A total of six hydrogen bonds are formed, key residues are Asn152, Ala164, Lys74, Asn167, Leu149 and Gly87
quercetin
-
dissociation constant Kd is 0.02 microM
trifluoroacetyl-Lys-Lys-Arg
-
-
trifluoroacetyl-Lys-Lys-Arg
-
-
additional information
-
N-alpha-benzoyl-L-arginine-p-nitroanilide causes precipitation of the recombinant protease and is therefore not appropiate for enzymatic analysis
-
additional information
-
cleavage products and their analogs do not appreciably inhibit the Dengue NS3 protease. Inhibitors with electrophilic warheads, such as aldehyde, trifluoromethyl ketone, and boronic acid, are needed to see effective inhibition of the enzyme activity. Among warheads, tetrapeptide boronic acid has the highest affinity
-
additional information
-
P2 Arg residue is more important for enzyme interactions than P1 Arg. Tri- and dipeptide aldehyde inhibitors afford low micromolar activity
-
additional information
-
discovery, X-ray crystallography and antiviral activity of allosteric inhibitors of flavivirus NS2B-NS3 protease. Compound screening followed by medicinal chemistry yield a series of drug-like, broadly active inhibitors of flavivirus proteases with IC50 as low as 120 nM. The inhibitors exhibit significant antiviral activities in cells (EC68: 300-600 nM). X-ray studies reveal that the inhibitors bind to an allosteric, mostly hydrophobic pocket of dengue NS3 and hold the protease in an open, catalytically inactive conformation
-
additional information
-
inhibitor screening, a strong inhibitory potency is found for simple phenylacetyl-capped tripeptides containing a C-terminal P1 arginyl amide moiety and for their elongated derivatives with one or two glycine residues in the P1' and P2' positions. Inhibitory potencies of synthesized compounds, comparison to human furin, and West nile virus, structure-activity relationships, overview
-
additional information
-
unlinked NS2B-NS3 complex bound to a peptidic boronic acid inhibitor
-
additional information
enzyme ligand binding structure analysis
-
additional information
-
in silico screening, alanine mutation, and density functional theory approaches for identification of NS2B/NS3 protease inhibitors, using molecular docking, free energy calculations, and simulation protocols in computational inhibitor screening, determination of ligand binding affinitites and protein interactions, overview
-
additional information
-
discovery of cyclic peptide inhibitors of dengue virus NS2B-NS3 protease with antiviral activity. The introduction of aromatic residues at the appropriate positions and conformational restriction generates the most promising cyclic peptide. Cyclic peptides with proper positioning of additional arginines and aromatic residues exhibit antiviral activity against DENV. Replacing the C-terminal amide bond of the polybasic amino acid sequence with an amino methylene moiety stabilizes the cyclic peptides against hydrolysis by NS2BNS3 protease, while maintaining their enzyme inhibitory activity and antiviral activity
-
additional information
-
identification of fused bicyclic derivatives of pyrrolidine and imidazolidinone as dengue virus-2 NS2B-NS3 protease inhibitors. The preliminary structure-activity relationship reveals that a substituent and its stereochemistry at C-3 position, substitution (X) at N-2 arene and a linker (Y) between C-3 position and its attached arene are important for the fused-ring scaffold of pyrrolidino [1,2-c]imidazolidinone to block the active site of NS2B-NS3 protease. The linear dipeptide L-methionyl-N-(4-nitrophenyl)-L-prolinamide) and the non-peptidic fused ring L-methionyl-N-(4-nitrophenyl)-L-prolinamide) show comparable activities against DENV-2 NS2B-NS3 protease and wild-type DENV-2 virus in a viral replication assay
-
additional information
N-alpha-benzoyl-L-arginine-p-nitroanilide causes precipitation of the recombinant protease and is therefore not appropiate for enzymatic analysis
-
additional information
enzyme ligand binding structure analysis
-
additional information
structure-based identification of key residues and binding sites for inhibitor binding, design of non-competitive inhibitors for Dengue virus type 3 NS2b-NS3-protease, overview. The identified residues include 1. amino acids close to the beta sheet-loop-beta sheet known to be important in its closed conformation for NS2b 2. residues close to the active site, 3. several residues evenly spread on the NS2b-NS3 contact surface, and 4. some inner residues most likely related to the overall stability of the protease. Computational alanine scanning mutagenesis and similarity analysis based on sequence and structure homology, modeling. On the DENV NS3 protease, the residues Tyr23, Gly37, Phe46, Thr48, His51, Thr53, Leu58, Asp75, Tyr79, Trp89, and Thr156 are identified as class A and as the eleven highest ranked residues by both MLP models
-
additional information
enzyme ligand binding structure analysis
-
additional information
N-alpha-benzoyl-L-arginine-p-nitroanilide causes precipitation of the recombinant protease and is therefore not appropiate for enzymatic analysis
-
additional information
enzyme ligand binding structure analysis
-
additional information
-
EGTA or inhibitors of bacterial and mammalian metalloendopeptidases, aminopeptidase, angiotensin converting enzyme, and metalloprotease-disintegrins have no effect on NS2/3 auto-cleavage and NS3 protease activity. No inhibitory effect of the NS4A peptide on NS2/3 auto-cleavage. NS4A does not significantly affect the sensitivity of NS2/3 autocleavage to zinc chelation, but has a marked effect on NS3 protease activity, rendering this activity approximately 3fold more resistant to zinc chelation
-
additional information
enzyme ligand binding structure analysis
-
additional information
enzyme ligand binding structure analysis
-
additional information
enzyme ligand binding structure analysis
-
additional information
N-alpha-benzoyl-L-arginine-p-nitroanilide causes precipitation of the recombinant protease and is therefore not appropiate for enzymatic analysis
-
additional information
enzyme ligand binding structure analysis
-
additional information
-
N-alpha-benzoyl-L-arginine-p-nitroanilide causes precipitation of the recombinant protease and is therefore not appropiate for enzymatic analysis
-
additional information
-
product inhibition of the protease by the cleaved C-terminus of NS2B. The reaction product Lys-Arg-COO- remains in the P2-P1 site after cleavage and effectively blocks the active site for both cis and trans substrates
-
additional information
enzyme ligand binding structure analysis
-
additional information
-
discovery, X-ray crystallography and antiviral activity of allosteric inhibitors of flavivirus NS2B-NS3 protease. Compound screening followed by medicinal chemistry yield a series of drug-like, broadly active inhibitors of flavivirus proteases with IC50 as low as 120 nM. The inhibitors exhibit significant antiviral activities in cells (EC68: 300-600 nM). X-ray studies reveal that the inhibitors bind to an allosteric, mostly hydrophobic pocket of dengue NS3 and hold the protease in an open, catalytically inactive conformation
-
additional information
-
inhibitor screening, a strong inhibitory potency is found for simple phenylacetyl-capped tripeptides containing a C-terminal P1 arginyl amide moiety and for their elongated derivatives with one or two glycine residues in the P1' and P2' positions. The compounds seem to be poor substrates of the WNV NS2BNS3 protease and therefore, act as competitive inhibitors. Inhibitory potencies of synthesized compounds, comparison to human furin, and West nile virus, structure-activity relationships, overview
-
additional information
-
development of a series of alpha-aminoalkylphosphonate diphenyl esters and their peptidyl derivatives as potent inhibitors of the NS2B/NS3 protease. Inhibitor synthesis and mechanism of serine proteases inhibition by alpha-aminoalkylphosphonate diphenyl esters involving the oxyanion hole, overview. Molecular docking
-
additional information
-
inhibitor potency is driven predominantely by interactions with amino acid residues in the S1 and S2 pockets, as substitutions in the P1 and P2 sites have the greates impact on inhibitor potency. P1 and P2 positions are most important for inhibitor binding, whilst the P3 and P4 positions have much less effect
-
additional information
-
N-alpha-benzoyl-L-arginine-p-nitroanilide causes precipitation of the recombinant protease and is therefore not appropiate for enzymatic analysis
-
additional information
enzyme ligand binding structure analysis
-
additional information
-
N-alpha-benzoyl-L-arginine-p-nitroanilide causes precipitation of the recombinant protease and is therefore not appropiate for enzymatic analysis
-
additional information
identification of structural scaffolds for allosteric small-molecule inhibitors of this protease, overview. Molecular modeling of the protease-inhibitor complexes suggests that these compounds bind to the druggable cavity in the NS2B-NS3 protease interface and affect productive interactions of the protease domain with its cofactor. The most potent compound demonstrate efficient inhibition of ZIKV propagation in vitro in human fetal neural progenitor cells and in vivo in SJL mice. Docking study and in silico modeling of ZIKV NS2B-NS3pro complexed with inhibitors
-
additional information
-
identification of structural scaffolds for allosteric small-molecule inhibitors of this protease, overview. Molecular modeling of the protease-inhibitor complexes suggests that these compounds bind to the druggable cavity in the NS2B-NS3 protease interface and affect productive interactions of the protease domain with its cofactor. The most potent compound demonstrate efficient inhibition of ZIKV propagation in vitro in human fetal neural progenitor cells and in vivo in SJL mice. Docking study and in silico modeling of ZIKV NS2B-NS3pro complexed with inhibitors
-
additional information
screening for potential intracellular substrates of NS3 and development of specific inhibitors of ZIKV protease, overview
-
additional information
-
screening for potential intracellular substrates of NS3 and development of specific inhibitors of ZIKV protease, overview
-
additional information
-
discovery, X-ray crystallography and antiviral activity of allosteric inhibitors of flavivirus NS2B-NS3 protease. Compound screening followed by medicinal chemistry yield a series of drug-like, broadly active inhibitors of flavivirus proteases with IC50 as low as 120 nM. The inhibitors exhibit significant antiviral activities in cells (EC68: 300-600 nM) and in a mouse model of Zika virus infection. X-ray studies reveal that the inhibitors bind to an allosteric, mostly hydrophobic pocket of dengue NS3 and hold the protease in an open, catalytically inactive conformation
-
additional information
-
structural dynamics of Zika virus NS2B-NS3 protease binding to dipeptide inhibitors, overview. The unlinked protease forms the closed conformation and the aldehyde group from the inhibitor forms a covalent bond with the side chain of S135. Compounds derived from protease substrate bind to the protease active site. Nuclear magnetic resonance studies demonstrate that the protease-inhibitor complex is in the closed conformation in solution. No inhibition by acyl-KR-COOH
-
additional information
-
structural insights into the inhibition of Zika virus NS2B-NS3 protease by a small-molecule inhibitor, structure and dynamics, overview. 5-amino-1-((4-methoxyphenyl)sulfonyl)-1H-pyrazol-3-yl benzoate stabilizes the closed conformation of ZIKV protease. Upon hydrolysis in situ into two fragments, the benzoyl group of the inhibitor forms a covalent bond with the side chain of catalytic residue S135, whereas the second fragment exhibits no obvious molecular interactions with the protease, detailed mechanism of action of a covalent inhibitor. Unique adduct of the benzoyl moiety to residue S135
-