Inhibitors | Comment | Organism | Structure |
---|---|---|---|
(11aR,13S,14R,15S,15aR)-2,3,4,5,6,7-hexahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-13,14,15-triyl tris(3,4,5-trihydroxybenzoate) | 29.96% activity remaining | Mycobacterium tuberculosis | |
1,2,3,4,6-pentakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose | 35.81% activity remaining | Mycobacterium tuberculosis | |
1,2,3,6-tetrakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose | 47.50% activity remaining | Mycobacterium tuberculosis | |
10-(3,4-dimethoxyphenyl)-7,7-dimethyl-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione | 24.76% activity remaining | Mycobacterium tuberculosis | |
2-(4-chlorobenzene-1-sulfonyl)-3-(methylsulfanyl)-3-[3-(trifluoromethyl)anilino]propanenitrile | 1.59% activity remaining | Mycobacterium tuberculosis | |
2-(benzenesulfonyl)-3-(3-ethylanilino)-3-(methylsulfanyl)propanenitrile | - |
Mycobacterium tuberculosis | |
2-(benzenesulfonyl)-3-(3-methoxyanilino)-3-(methylsulfanyl)propanenitrile | - |
Mycobacterium tuberculosis | |
2-(benzenesulfonyl)-3-(3-methylanilino)-3-(methylsulfanyl)propanenitrile | - |
Mycobacterium tuberculosis | |
2-(benzenesulfonyl)-3-(benzylsulfanyl)-3-[3-(trifluoromethyl)anilino]propanenitrile | - |
Mycobacterium tuberculosis | |
2-(benzenesulfonyl)-3-(ethylsulfanyl)-3-[3-(trifluoromethyl)anilino]propanenitrile | - |
Mycobacterium tuberculosis | |
2-(benzenesulfonyl)-3-(methylsulfanyl)-3-(3-nitroanilino)propanenitrile | - |
Mycobacterium tuberculosis | |
2-(benzenesulfonyl)-3-(methylsulfanyl)-3-(3-propylanilino)propanenitrile | - |
Mycobacterium tuberculosis | |
2-(benzenesulfonyl)-3-(methylsulfanyl)-3-[2-(trifluoromethyl)anilino]propanenitrile | - |
Mycobacterium tuberculosis | |
2-(benzenesulfonyl)-3-(methylsulfanyl)-3-[3-(propan-2-yl)anilino]propanenitrile | - |
Mycobacterium tuberculosis | |
2-(benzenesulfonyl)-3-(methylsulfanyl)-3-[3-(trifluoromethyl)anilino]propanenitrile | docking structure | Mycobacterium tuberculosis | |
2-(benzenesulfonyl)-3-(methylsulfanyl)-3-[4-(trifluoromethyl)anilino]propanenitrile | - |
Mycobacterium tuberculosis | |
2-(benzenesulfonyl)-3-(propylsulfanyl)-3-[3-(trifluoromethyl)anilino]propanenitrile | - |
Mycobacterium tuberculosis | |
2-(benzenesulfonyl)-3-[(3,3-dimethylcyclohexa-1,5-dien-1-yl)amino]-3-(methylsulfanyl)propanenitrile | - |
Mycobacterium tuberculosis | |
2-(benzenesulfonyl)-3-[(prop-2-en-1-yl)sulfanyl]-3-[3-(trifluoromethyl)anilino]propanenitrile | - |
Mycobacterium tuberculosis | |
2-(benzenesulfonyl)-3-[(propan-2-yl)sulfanyl]-3-[3-(trifluoromethyl)anilino]propanenitrile | - |
Mycobacterium tuberculosis | |
2-(benzenesulfonyl)-3-[[3,3-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]-3-(methylsulfanyl)propanenitrile | - |
Mycobacterium tuberculosis | |
2-amino-3-[(E)-([2-[(4-chlorophenyl)sulfanyl]phenyl]methylidene)amino]butanedinitrile | 46.29% activity remaining | Mycobacterium tuberculosis | |
2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-3-nitro-4H,5H-pyrano[4,3-b]pyran-5-one | 48.50% activity remaining | Mycobacterium tuberculosis | |
2-amino-5-(4-ethoxyphenyl)-5,11-dihydro-3H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-4,6-dione | 48.87% activity remaining | Mycobacterium tuberculosis | |
2-ethoxyethyl 4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate | 31.80% activity remaining | Mycobacterium tuberculosis | |
2-iodo-5-[(4-methylphenyl)methyl]pyridin-3-ol | 29.63% activity remaining | Mycobacterium tuberculosis | |
2-[(2-[[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanyl]-1,3-benzothiazol-6-yl)carbamoyl]benzoic acid | 43.56% activity remaining | Mycobacterium tuberculosis | |
2-[[6-amino-4-(2-chlorophenyl)-3,5-dicyanopyridin-2-yl]sulfanyl]-N-benzylacetamide | 42.76% activity remaining | Mycobacterium tuberculosis | |
3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,3,6,7,8,9-hexahydro-5H-[1]benzothieno[2,3-d][1,3]thiazolo[3,2-a]pyrimidin-5-one | 43.92% activity remaining | Mycobacterium tuberculosis | |
3-anilino-2-(4-chlorobenzene-1-sulfonyl)-3-(methylsulfanyl)propanenitrile | - |
Mycobacterium tuberculosis | |
3-anilino-2-(benzenesulfonyl)-3-(methylsulfanyl)propanenitrile | - |
Mycobacterium tuberculosis | |
3-[[2-(benzenesulfonyl)-2-cyano-1-(methylsulfanyl)ethyl]amino]benzonitrile | - |
Mycobacterium tuberculosis | |
4-([[9-(3,4-dimethoxyphenyl)-8-oxo-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]methyl)benzoic acid | 33.53% activity remaining | Mycobacterium tuberculosis | |
5,5',6,6',8,8'-hexahydroxy-2,2'-dimethyl-2,2',3,3'-tetrahydro-4H,4'H-[9,9'-binaphtho[2,3-b]pyran]-4,4'-dione | no activity remaining | Mycobacterium tuberculosis | |
5-(2,4-dichlorophenyl)-2-methyl-2,3,5,6-tetrahydro-4H-pyrano[2,3-a][4,7]phenanthrolin-4-one | 42.23% activity remaining | Mycobacterium tuberculosis | |
7-(4-chlorophenyl)-1,7-dimethyl-N-[2-(morpholin-4-yl)ethyl]-9-oxo-8,9-dihydro-7H-furo[3,2-f][1]benzopyran-2-carboxamide | 32.08% activity remaining | Mycobacterium tuberculosis | |
7-(4-fluorophenyl)-1,7-dimethyl-9-oxo-N-propyl-8,9-dihydro-7H-furo[3,2-f][1]benzopyran-2-carboxamide | 48.72% activity remaining | Mycobacterium tuberculosis | |
7-(4-fluorophenyl)-1,7-dimethyl-N-[3-(morpholin-4-yl)propyl]-9-oxo-8,9-dihydro-7H-furo[3,2-f][1]benzopyran-2-carboxamide | 47.73% activity remaining | Mycobacterium tuberculosis | |
ethyl 4-[2,5-bis(sulfanylidene)-4,5-dihydro[1,3]thiazolo[4',5':4,5]pyrimido[1,6-a]benzimidazol-3(2H)-yl]benzoate | 42.80% activity remaining | Mycobacterium tuberculosis | |
methyl 3-[[2-(benzenesulfonyl)-2-cyano-1-(methylsulfanyl)ethyl]amino]benzoate | - |
Mycobacterium tuberculosis | |
methylsulfanylacrylonitril | - |
Mycobacterium tuberculosis | |
additional information | inhibitor library screening, cytotoxicity analysis, overview | Mycobacterium tuberculosis | |
[(5E)-5-[[2-(4-carbamoylpiperidin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid | 28.09% activity remaining | Mycobacterium tuberculosis |
Metals/Ions | Comment | Organism | Structure |
---|---|---|---|
Mg2+ | required | Mycobacterium tuberculosis |
Natural Substrates | Organism | Comment (Nat. Sub.) | Natural Products | Comment (Nat. Pro.) | Rev. | Reac. |
---|---|---|---|---|---|---|
ADP + ATP | Mycobacterium tuberculosis | - |
phosphate + P1,P4-bis(5'-adenosyl)tetraphosphate | - |
? | |
ADP + ATP | Mycobacterium tuberculosis H37Rv | - |
phosphate + P1,P4-bis(5'-adenosyl)tetraphosphate | - |
? | |
ADP + ATP | Mycobacterium tuberculosis ATCC 25618 | - |
phosphate + P1,P4-bis(5'-adenosyl)tetraphosphate | - |
? |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Mycobacterium tuberculosis | P9WMK9 | - |
- |
Mycobacterium tuberculosis ATCC 25618 | P9WMK9 | - |
- |
Mycobacterium tuberculosis H37Rv | P9WMK9 | - |
- |
Substrates | Comment Substrates | Organism | Products | Comment (Products) | Rev. | Reac. |
---|---|---|---|---|---|---|
ADP + ATP | - |
Mycobacterium tuberculosis | phosphate + P1,P4-bis(5'-adenosyl)tetraphosphate | - |
? | |
ADP + ATP | - |
Mycobacterium tuberculosis H37Rv | phosphate + P1,P4-bis(5'-adenosyl)tetraphosphate | - |
? | |
ADP + ATP | - |
Mycobacterium tuberculosis ATCC 25618 | phosphate + P1,P4-bis(5'-adenosyl)tetraphosphate | - |
? |
Synonyms | Comment | Organism |
---|---|---|
Rv2613c | - |
Mycobacterium tuberculosis |
Temperature Optimum [°C] | Temperature Optimum Maximum [°C] | Comment | Organism |
---|---|---|---|
25 | - |
assay at | Mycobacterium tuberculosis |
pH Optimum Minimum | pH Optimum Maximum | Comment | Organism |
---|---|---|---|
8 | - |
assay at | Mycobacterium tuberculosis |
IC50 Value | IC50 Value Maximum | Comment | Organism | Inhibitor | Structure |
---|---|---|---|---|---|
0.00012 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | 2-(benzenesulfonyl)-3-(methylsulfanyl)-3-[3-(trifluoromethyl)anilino]propanenitrile | |
0.00047 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | 2-(benzenesulfonyl)-3-(propylsulfanyl)-3-[3-(trifluoromethyl)anilino]propanenitrile | |
0.00057 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | 2-(benzenesulfonyl)-3-(3-ethylanilino)-3-(methylsulfanyl)propanenitrile | |
0.0008 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | 2-(benzenesulfonyl)-3-(benzylsulfanyl)-3-[3-(trifluoromethyl)anilino]propanenitrile | |
0.00094 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | 2-(benzenesulfonyl)-3-[(propan-2-yl)sulfanyl]-3-[3-(trifluoromethyl)anilino]propanenitrile | |
0.00096 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | 2-(benzenesulfonyl)-3-(methylsulfanyl)-3-(3-propylanilino)propanenitrile | |
0.0013 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | 2-(benzenesulfonyl)-3-(methylsulfanyl)-3-(3-nitroanilino)propanenitrile | |
0.00147 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | 2-(benzenesulfonyl)-3-[(prop-2-en-1-yl)sulfanyl]-3-[3-(trifluoromethyl)anilino]propanenitrile | |
0.00177 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | 2-(benzenesulfonyl)-3-(methylsulfanyl)-3-[3-(propan-2-yl)anilino]propanenitrile | |
0.00182 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | 2-(benzenesulfonyl)-3-(ethylsulfanyl)-3-[3-(trifluoromethyl)anilino]propanenitrile | |
0.00251 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | 3-[[2-(benzenesulfonyl)-2-cyano-1-(methylsulfanyl)ethyl]amino]benzonitrile | |
0.00462 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | 2-(benzenesulfonyl)-3-(3-methylanilino)-3-(methylsulfanyl)propanenitrile | |
0.0113 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | 2-(benzenesulfonyl)-3-(3-methoxyanilino)-3-(methylsulfanyl)propanenitrile | |
0.0163 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | 2-(benzenesulfonyl)-3-(methylsulfanyl)-3-[4-(trifluoromethyl)anilino]propanenitrile | |
0.02 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | 2-(4-chlorobenzene-1-sulfonyl)-3-(methylsulfanyl)-3-[3-(trifluoromethyl)anilino]propanenitrile | |
0.0218 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | methyl 3-[[2-(benzenesulfonyl)-2-cyano-1-(methylsulfanyl)ethyl]amino]benzoate | |
0.03 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | 3-anilino-2-(benzenesulfonyl)-3-(methylsulfanyl)propanenitrile | |
0.1 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | 2-(benzenesulfonyl)-3-(methylsulfanyl)-3-[2-(trifluoromethyl)anilino]propanenitrile | |
0.1 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | 2-(benzenesulfonyl)-3-[(3,3-dimethylcyclohexa-1,5-dien-1-yl)amino]-3-(methylsulfanyl)propanenitrile | |
0.1 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | 2-(benzenesulfonyl)-3-[[3,3-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]-3-(methylsulfanyl)propanenitrile | |
0.1 | - |
pH 8.0, 25°C | Mycobacterium tuberculosis | 3-anilino-2-(4-chlorobenzene-1-sulfonyl)-3-(methylsulfanyl)propanenitrile |
General Information | Comment | Organism |
---|---|---|
additional information | analysis of the binding of product Ap4A in the active site of the enzyme and docking studies with the crystal structure of Rv2613c (PDB ID 3ANO). Docking model. Active site histidine residues are His151, His153, and His155 | Mycobacterium tuberculosis |