Inhibitors | Comment | Organism | Structure |
---|---|---|---|
4-[(4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)carbonyl]amino]-1H-pyrazol-1-yl)methyl]benzoic acid | 0.1 mM, 99% inhibition | Mycobacterium tuberculosis | |
5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxylic acid | 0.1 mM, 12% inhibition | Mycobacterium tuberculosis | |
5-tert-butyl-N-(1-[4-[(2-phenylethyl)carbamoyl]benzyl]-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | 0.1 mM, 78% inhibition | Mycobacterium tuberculosis | |
5-tert-butyl-N-1H-pyrazol-4-yl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | 0.1 mM, 43% inhibition | Mycobacterium tuberculosis | |
5-tert-butyl-N-pyrazol-4-yl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxamide derivatives | silico molecular design, synthesis, and inhibitory activity, overview | Mycobacterium tuberculosis | |
5-tert-butyl-N-[1-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | 0.1 mM, 17% inhibition | Mycobacterium tuberculosis | |
5-tert-butyl-N-[1-(2,4-difluorobenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | 0.1 mM, 100% inhibition | Mycobacterium tuberculosis | |
5-tert-butyl-N-[1-(2-iodobenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | 0.1 mM, 84% inhibition | Mycobacterium tuberculosis | |
5-tert-butyl-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | 0.1 mM, 89% inhibition | Mycobacterium tuberculosis | |
5-tert-butyl-N-[1-(4-chlorobenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | 0.1 mM, 98% inhibition | Mycobacterium tuberculosis | |
5-tert-butyl-N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | 0.1 mM, 98% inhibition | Mycobacterium tuberculosis | |
5-tert-butyl-N-[1-(naphthalen-2-ylmethyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | 0.1 mM, 97% inhibition | Mycobacterium tuberculosis | |
5-tert-butyl-N-[4-carbamoyl-3-(4-methoxybenzyl)isoxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | 0.1 mM, 79% inhibition | Mycobacterium tuberculosis | |
methyl 4-[(4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)carbonyl]amino]-1H-pyrazol-1-yl)methyl]benzoate | 0.1 mM, 100% inhibition | Mycobacterium tuberculosis | |
N-(1-benzyl-1H-pyrazol-4-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | 0.1 mM, 100% inhibition | Mycobacterium tuberculosis | |
N-(2,5-dibromophenyl)-2-hydroxybenzamide | - |
Mycobacterium tuberculosis | |
N-[1-(2,4-dichlorobenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | 0.1 mM, 18% inhibition | Mycobacterium tuberculosis | |
N-[1-(2-bromobenzyl)-1H-pyrazol-4-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | 0.1 mM, 94% inhibition | Mycobacterium tuberculosis | |
N-[1-[4-(benzylcarbamoyl)benzyl]-1H-pyrazol-4-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | 0.1 mM, 82% inhibition | Mycobacterium tuberculosis | |
tert-butyl 4-[(4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)carbonyl]amino]-1H-pyrazol-1-yl)methyl]benzoate | 0.1 mM, 79% inhibition | Mycobacterium tuberculosis |
Metals/Ions | Comment | Organism | Structure |
---|---|---|---|
Mg2+ | - |
Mycobacterium tuberculosis |
Natural Substrates | Organism | Comment (Nat. Sub.) | Natural Products | Comment (Nat. Pro.) | Rev. | Reac. |
---|---|---|---|---|---|---|
ATP + (R)-pantoate + beta-alanine | Mycobacterium tuberculosis | - |
AMP + diphosphate + (R)-pantothenate | - |
? | |
ATP + (R)-pantoate + beta-alanine | Mycobacterium tuberculosis H37Rv | - |
AMP + diphosphate + (R)-pantothenate | - |
? |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Mycobacterium tuberculosis | P9WIL5 | - |
- |
Mycobacterium tuberculosis H37Rv | P9WIL5 | - |
- |
Substrates | Comment Substrates | Organism | Products | Comment (Products) | Rev. | Reac. |
---|---|---|---|---|---|---|
ATP + (R)-pantoate + beta-alanine | - |
Mycobacterium tuberculosis | AMP + diphosphate + (R)-pantothenate | - |
? | |
ATP + (R)-pantoate + beta-alanine | - |
Mycobacterium tuberculosis H37Rv | AMP + diphosphate + (R)-pantothenate | - |
? |
Synonyms | Comment | Organism |
---|---|---|
Pantothenate synthetase | - |
Mycobacterium tuberculosis |
Cofactor | Comment | Organism | Structure |
---|---|---|---|
ATP | - |
Mycobacterium tuberculosis |
IC50 Value | IC50 Value Maximum | Comment | Organism | Inhibitor | Structure |
---|---|---|---|---|---|
90 | - |
- |
Mycobacterium tuberculosis | 5-tert-butyl-N-[1-(naphthalen-2-ylmethyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | |
97 | - |
- |
Mycobacterium tuberculosis | N-(1-benzyl-1H-pyrazol-4-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | |
120 | - |
- |
Mycobacterium tuberculosis | 5-tert-butyl-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | |
130 | - |
- |
Mycobacterium tuberculosis | 5-tert-butyl-N-[1-(2,4-difluorobenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | |
140 | - |
- |
Mycobacterium tuberculosis | 5-tert-butyl-N-(1-[4-[(2-phenylethyl)carbamoyl]benzyl]-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | |
140 | - |
- |
Mycobacterium tuberculosis | 5-tert-butyl-N-[1-(4-chlorobenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | |
140 | - |
- |
Mycobacterium tuberculosis | N-[1-(2-bromobenzyl)-1H-pyrazol-4-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | |
150 | - |
- |
Mycobacterium tuberculosis | 5-tert-butyl-N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | |
160 | - |
- |
Mycobacterium tuberculosis | 5-tert-butyl-N-[1-(2-iodobenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | |
160 | - |
- |
Mycobacterium tuberculosis | methyl 4-[(4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)carbonyl]amino]-1H-pyrazol-1-yl)methyl]benzoate | |
210 | - |
- |
Mycobacterium tuberculosis | N-[1-[4-(benzylcarbamoyl)benzyl]-1H-pyrazol-4-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | |
250 | - |
- |
Mycobacterium tuberculosis | tert-butyl 4-[(4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)carbonyl]amino]-1H-pyrazol-1-yl)methyl]benzoate | |
460 | - |
- |
Mycobacterium tuberculosis | 4-[(4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)carbonyl]amino]-1H-pyrazol-1-yl)methyl]benzoic acid | |
7130 | - |
- |
Mycobacterium tuberculosis | 5-tert-butyl-N-[4-carbamoyl-3-(4-methoxybenzyl)isoxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | |
61000 | - |
- |
Mycobacterium tuberculosis | 5-tert-butyl-N-1H-pyrazol-4-yl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide |