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Information on EC 6.3.2.1 - pantoate-beta-alanine ligase (AMP-forming) and Organism(s) Mycobacterium tuberculosis and UniProt Accession P9WIL5
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6.3.2.1 pantoate-beta-alanine ligase (AMP-forming)Specify your search results
Word Map
- 6.3.2.1
- trna
- aminoacyl-trna
- aminoacylation
- coa
- glycogen
-
thromboxane
- prostaglandin
- adenylate
- carboxylase
- gsh
- neurodegeneration
-
nonribosomal
- acyl-coa
-
carbamyl
-
anticodon
- phosphorylase
-
ribonucleic
- polyketide
-
polyadp-ribose
-
kinase-associated
-
arachidonic
- purine
- ornithine
-
lipogenic
-
multienzyme
-
lipogenesis
- indomethacin
- adp-ribose
- palmitoyl-coa
- argininosuccinate
-
lipopeptide
- tx
-
transcarbamylase
-
acyl-coenzyme
- ifn-alpha
-
thioesterase
- 3-aminobenzamide
- microcystins
-
cyclooxygenase
- myositis
- dermatomyositis
-
interferon-induced
- dystonia
-
ifn-induced
- malonyl-coa
-
amber
-
ifn-beta
- polymyositis
-
delta-aminolevulinic
- drug development
-
6-keto-pgf1
The taxonomic range for the selected organisms is: Mycobacterium tuberculosis
The expected taxonomic range for this enzyme is: Bacteria, Eukaryota, Archaea
The expected taxonomic range for this enzyme is: Bacteria, Eukaryota, Archaea
Synonyms
synthetase, pantothenate, pantothenate synthetase, mtbps, pantoate-beta-alanine ligase, 
more
topSYNONYM 
ORGANISM
UNIPROT
COMMENTARY 
LITERATURE
Pantothenate synthetase
-
D-Pantoate:beta-alanine ligase (AMP-forming)
-
-
-
-
Pantoate activating enzyme
-
-
-
-
pantoate-beta-alanine ligase
-
-
-
-
Pantoic-activating enzyme
-
-
-
-
Pantothenate synthetase
Synthetase, pantothenate
-
-
-
-
Pantothenate synthetase
-
-
-
-
REACTION
REACTION DIAGRAM
COMMENTARY
ORGANISM
UNIPROT
LITERATURE
ATP + (R)-pantoate + beta-alanine = AMP + diphosphate + (R)-pantothenate
the enzyme catalyzes the ATP-dependent condensation of pantoate with beta-alanine via a pantoyl adenylate intermediate and follows a bi uni uni bi ping pong kinetic mechanism. The Mg2+ dependent reaction involves two sequential steps. Initially binding of ATP with pantoate, leads to formation of pantoyl adenylate and release of diphosphate. Second step involves nucleophilic attack by beta-alanine on the active carbonyl group of pantoyl adenylate and subsequent release of AMP and pantothenate
REACTION TYPE
ORGANISM
UNIPROT
COMMENTARY
LITERATURE
carboxylic acid amide formation
-
-
-
-
carboxamide formation
-
-
-
-
additional information
-
pantothenate synthetase catalyzes the formation of a pantoyl-adenylate intermediate upon the ordered addition of ATP and pantoate
PATHWAY SOURCE
PATHWAYS
BRENDA
KEGG
-
-
SYSTEMATIC NAME
IUBMB Comments
(R)-pantoate:beta-alanine ligase (AMP-forming)
-
CAS REGISTRY NUMBER
COMMENTARY
9023-49-8
-
SUBSTRATE
PRODUCT
REACTION DIAGRAM
ORGANISM
UNIPROT
COMMENTARY
(Substrate)
(Substrate)
LITERATURE
(Substrate)
(Substrate)
COMMENTARY
(Product)
(Product)
LITERATURE
(Product)
(Product)
Reversibility
r=reversible
ir=irreversible
?=not specified
r=reversible
ir=irreversible
?=not specified
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
the phosphate group of AMP serves as an anchor for the binding of beta-alanine
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
last step in pantothenate biosynthesis pathway
-
?
NATURAL SUBSTRATE
NATURAL PRODUCT
REACTION DIAGRAM
ORGANISM
UNIPROT
COMMENTARY
(Substrate)
(Substrate)
LITERATURE
(Substrate)
(Substrate)
COMMENTARY
(Product)
(Product)
LITERATURE
(Product)
(Product)
REVERSIBILITY
r=reversible
ir=irreversible
?=not specified
r=reversible
ir=irreversible
?=not specified
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
-
-
?
ATP + (R)-pantoate + beta-alanine
AMP + diphosphate + (R)-pantothenate
-
last step in pantothenate biosynthesis pathway
-
?
COFACTOR
ORGANISM
UNIPROT
COMMENTARY
LITERATURE
IMAGE
ATP
ATP is strongly bound to the catalytic core of the wild-type enzyme, limiting its movement to form a stable complex, ATP-enzyme binding structure analysis, molecular mechanism, detailed overview. Molecular dynamics simulations and free energy calculations
METALS and IONS
ORGANISM
UNIPROT
COMMENTARY
LITERATURE
Mg2+
INHIBITOR
ORGANISM
UNIPROT
COMMENTARY
LITERATURE
IMAGE
(2-[[(1-benzofuran-2-carbonyl)amino]methyl]-5-methoxy-1H-indol-1-yl)acetic acid
-
-
(2-[[(1-benzofuran-2-sulfonyl)amino]methyl]-5-methoxy-1H-indol-1-yl)acetic acid
-
(2-[[(1-benzofuran-2-yl)methoxy]carbonyl]-5-methoxy-1H-indol-1-yl)acetic acid
-
(3E)-3-[2-[(cyclohexylamino)(oxo)acetyl]hydrazinylidene]-N-[(4-methoxyphenyl)methyl]butanamide
-
(3Z)-3-[2-[3-([(E)-[(4-methoxyphenyl)methylidene]amino]oxy)prop-1-en-2-yl]hydrazinylidene]-1,3-dihydro-2H-indol-2-one
-
(4R)-2-[(2-anilinoprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
-
(5-(4-fluorophenylsulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)(phenyl)methanone
77.0% inhibition at 0.1 mM
(5-(4-nitrophenylsulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1Hpyrazolo[4,3-c]pyridin-1-yl)(phenyl)methanone
39.7% inhibition at 0.1 mM
(5-methoxy-2-[[2-nitro-4-(trifluoromethyl)benzene-1-sulfonyl]carbamoyl]-1H-indol-1-yl)acetic acid
-
(5-methoxy-2-[[4-(trifluoromethyl)benzene-1-sulfonyl]carbamoyl]-1H-indol-1-yl)acetic acid
-
(Z)-N'-(3-(4-oxo-2-thioxo-5-(3,4,5-trimethoxybenzylidene)thiazolidin-3-yl)propanoyl)-1-naphthohydrazide
-
-
(Z)-N'-(3-(4-oxo-2-thioxo-5-(3,4,5-trimethoxybenzylidene)thiazolidin-3-yl)propanoyl)benzohydrazide
-
-
(Z)-N'-(3-(4-oxo-2-thioxo-5-(3,4,5-trimethoxybenzylidene)thiazolidin-3-yl)propanoyl)isonicotinohydrazide
-
-
(Z)-N'-(3-(4-oxo-2-thioxo-5-(3,4,5-trimethoxybenzylidene)thiazolidin-3-yl)propanoyl)nicotinohydrazide
-
-
(Z)-N'-(3-(5-(4-(benzyloxy)benzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoyl)-1-naphthohydrazide
-
-
(Z)-N'-(3-(5-(4-(benzyloxy)benzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoyl)benzohydrazide
-
-
(Z)-N'-(3-(5-(4-(benzyloxy)benzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoyl)isonicotinohydrazide
-
-
(Z)-N'-(3-(5-(4-(benzyloxy)benzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoyl)nicotinohydrazide
-
-
(Z)-N'-(3-(5-(4-chlorobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoyl)-1-naphthohydrazide
-
-
(Z)-N'-(3-(5-(4-chlorobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoyl)benzohydrazide
-
-
(Z)-N'-(3-(5-(4-chlorobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoyl)isonicotinohydrazide
-
-
(Z)-N'-(3-(5-(4-chlorobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoyl)nicotinohydrazide
-
-
(Z)-N'-(3-(5-(4-nitrobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-propanoyl)-1-naphthohydrazide
-
-
(Z)-N'-(3-(5-(4-nitrobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-propanoyl)benzohydrazide
-
-
(Z)-N'-(3-(5-(4-nitrobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-propanoyl)isonicotinohydrazide
-
-
(Z)-N'-(3-(5-(4-nitrobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-propanoyl)nicotinohydrazide
-
-
(Z)-N'-(3-(5-(benzo[d][1,3]dioxol-5-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoyl)-1-naphthohydrazide
-
(Z)-N'-(3-(5-(benzo[d][1,3]dioxol-5-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoyl)benzohydrazide
-
(Z)-N'-(3-(5-(benzo[d][1,3]dioxol-5-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoyl)isonicotinohydrazide
-
(Z)-N'-(3-(5-(benzo[d][1,3]dioxol-5-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoyl)nicotinohydrazide
-
1-(4-(1-(cyclohexanecarbonyl)-3-phenyl-6,7-dihydro-1Hpyrazolo[4,3-c]pyridin-5(4H)-ylsulfonyl)phenyl)ethanone
39.2% inhibition at 0.1 mM
1-(4-(1-benzoyl-3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-ylsulfonyl)phenyl)ethanone
78.5% inhibition at 0.1 mM
1-(cyclohexanecarbonyl)-3-phenyl-N-p-tolyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carbothioamide
50.5% inhibition at 0.1 mM
1-(cyclohexanecarbonyl)-3-phenyl-N-p-tolyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxamide
40.8% inhibition at 0.1 mM
1-(cyclohexanecarbonyl)-N-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxamide
48.5% inhibition at 0.1 mM
1-(cyclohexanecarbonyl)-N-(4-fluorophenyl)-3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carbothioamide
49.2% inhibition at 0.1 mM
1-(cyclohexanecarbonyl)-N-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carbothioamide
50.6% inhibition at 0.1 mM
1-(cyclohexanecarbonyl)-N-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxamide
38.7% inhibition at 0.1 mM
1-(cyclohexanecarbonyl)-N-(4-nitrophenyl)-3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carbothioamide
47.3% inhibition at 0.1 mM
1-(cyclohexanecarbonyl)-N-(naphthalen-1-yl)-3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxamide
50.9% inhibition at 0.1 mM
1-(yclohexanecarbonyl)-N-(4-nitrophenyl)-3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxamide
50.8% inhibition at 0.1 mM
1-benzofuran-2-carboxylic acid
competitive with respect to both ATP and pantoate
1-benzoyl-3-phenyl-N-p-tolyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carbothioamide
23.9% inhibition at 0.1 mM
1-benzoyl-3-phenyl-N-p-tolyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxamide
49.4% inhibition at 0.1 mM
1-benzoyl-N-(4-bromophenyl)-3-phenyl-6,7-dihydro-1Hpyrazolo[4,3-c]pyridine-5(4H)-carboxamide
60.6% inhibition at 0.1 mM
1-benzoyl-N-(4-chlorophenyl)-3-phenyl-6,7-dihydro-1Hpyrazolo[4,3-c]pyridine-5(4H)-carbothioamide
37.7% inhibition at 0.1 mM
1-benzoyl-N-(4-chlorophenyl)-3-phenyl-6,7-dihydro-1Hpyrazolo[4,3-c]pyridine-5(4H)-carboxamide
40.2% inhibition at 0.1 mM
1-benzoyl-N-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-1Hpyrazolo[4,3-c] pyridine-5(4H)-carboxamide
47.2% inhibition at 0.1 mM
1-benzoyl-N-(4-fluorophenyl)-3-phenyl-6,7-dihydro-1Hpyrazolo[4,3-c]pyridine-5(4H)-carbothioamide
43.5% inhibition at 0.1 mM
1-benzoyl-N-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-1Hpyrazolo[4,3-c]pyridine-5(4H)-carbothioamide
10.2% inhibition at 0.1 mM
1-benzoyl-N-(4-nitrophenyl)-3-phenyl-6,7-dihydro-1Hpyrazolo[4,3-c]pyridine-5(4H)-carboxamide
95.7% inhibition at 0.1 mM
1-benzoyl-N-(naphthalen-1-yl)-3-phenyl-6,7-dihydro-1Hpyrazolo[4,3-c]pyridine-5(4H)-carboxamide
89.8% inhibition at 0.1 mM
1-benzoyl-N-benzyl-3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carbothioamide
52.1% inhibition at 0.1 mM
1-benzoyl-N-benzyl-3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxamide
46.2% inhibition at 0.1 mM
1-benzoyl-N-isopropyl-3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxamide
40.9% inhibition at 0.1 mM
2,6-dimethyl-N-(thiophen-2-ylmethyl)-2H,3H-imidazo[1,2-a]pyridine-3-carboxamide
GSK358607A, MIC value is 190 nM
2-(4-bromophenyl)-2-oxoethyl 2-[4-[2-(4-bromophenyl)-2-oxoethoxy]-4-oxobutanamido]benzoate
-
2-(5-nitrofuran-2-carboxamido)-6-(4-nitrophenylcarbamothioyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
2-(5-nitrofuran-2-carboxamido)-6-(4-nitrophenylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
2-methyl-5-methoxyindole
binding mode with the 2-CH3 group facing the pantoate pocket
2-methyl-N'-(3,4,5-trimethoxybenzylidene)benzo[d]imidazo[2,1-b]thiazole-3-carbohydrazide
-
2-methyl-N'-(3,4,5-trimethoxybenzylidene)imidazo[1,2-a]pyridine-3-carbohydrazide
-
2-methyl-N'-(3-nitrobenzoyl)imidazo[1,2-a]pyridine-3-carbohydrazide
-
2-methyl-N'-(4-(trifluoromethyl)benzylidene)benzo[d]imidazo[2,1-b]thiazole-3-carbohydrazide
-
2-methyl-N'-(4-(trifluoromethyl)benzylidene)imidazo[1,2-a]pyridine-3-carbohydrazide
-
2-methyl-N'-(4-methylbenzoyl)benzo[d]imidazo[2,1-b]thiazole-3-carbohydrazide
-
2-methyl-N'-(4-methylbenzoyl)imidazo[1,2-a]pyridine-3-carbohydrazide
-
2-methyl-N'-(4-methylbenzylidene)imidazo[1,2-a]pyridine-3-carbohydrazide
-
2-methyl-N'-(4-nitrobenzylidene)imidazo[1,2-a]pyridine-3-carbohydrazide
-
2-methyl-N'-(4-phenoxybenzoyl)benzo[d]imidazo[2,1-b]thiazole-3-carbohydrazide
-
2-methyl-N'-(4-phenoxybenzoyl)imidazo[1,2-a]pyridine-3-carbohydrazide
-
2-methyl-N-(3-(trifluoromethyl)phenyl)imidazo[1,2-a]pyridine-3-carboxamide
-
2-methyl-N-(pyridin-2-yl)imidazo[1,2-a]pyridine-3-carboxamide
-
2-methyl-N-phenylbenzo[d]imidazo[2,1-b]thiazole-3-carboxamide
-
2-[(2Z)-2-[(5-8[(benzenesulfonyl)amino]methyl]furan-2-yl)methylidene]hydrazinyl]-N-(4-ethoxyphenyl)-2-oxoacetamide
-
3-(biphenyl-4-yl)-4-cyano-5-(ethylsulfanyl)-1-methyl-1H-pyrrole-2-carboxylic acid
-
3-[(R)-[1-(2-methoxyethyl)-1H-tetrazol-5-yl][4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-8-methylquinolin-2(1H)-one
-
3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl][1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl]-8-methyl-3,4-dihydroquinolin-2(1H)-one
-
4-(4-chlorobenzoyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-[(2R)-oxolan-2-yl]-1,5-dihydro-2H-pyrrol-2-one
-
4-cyano-3-(4'-cyanobiphenyl-4-yl)-1-methyl-5-propyl-1H-pyrrole-2-carboxylic acid
-
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
5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxylic acid
0.1 mM, 12% inhibition
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
5-tert-butyl-N-1H-pyrazol-4-yl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
0.1 mM, 43% inhibition
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
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
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
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
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
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
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
5-tert-butyl-N-[1-(naphthalen-1-ylmethyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
-
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
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
6-(4-acetylphenylsulfonyl)-2-(5-nitrofuran-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(4-acetylphenylsulfonyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(4-bromophenylsulfonyl)-2-(5-nitrofuran-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(4-bromophenylsulfonyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(4-chlorophenylcarbamothioyl)-2-(5-nitrofuran-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(4-chlorophenylcarbamothioyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(4-chlorophenylcarbamoyl)-2-(5-nitrofuran-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(4-chlorophenylcarbamoyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(4-fluorophenylcarbamothioyl)-2-(5-nitrofuran-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(4-fluorophenylcarbamothioyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(4-fluorophenylsulfonyl)-2-(5-nitrofuran-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(4-fluorophenylsulfonyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(4-methoxyphenylcarbamoyl)-2-(5-nitrofuran-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(4-methoxyphenylcarbamoyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(4-methoxyphenylsulfonyl)-2-(5-nitrofuran-2-arboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(4-methoxyphenylsulfonyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(4-nitrophenylcarbamothioyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(4-nitrophenylcarbamoyl)-2-(5-nitrofuran-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(4-nitrophenylcarbamoyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(4-nitrophenylsulfonyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(benzylcarbamothioyl)-2-(5-nitrofuran-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(benzylcarbamothioyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(benzylcarbamoyl)-2-(5-nitrofuran-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-(benzylcarbamoyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
-
6-acetyl-2-(thiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
SID 92097880, MIC values is 0.0032 mM
6-methyl-N'-(3,4,5-trimethoxybenzylidene)imidazo[2,1-b]thiazole-5-carbohydrazide
-
6-methyl-N'-(4-(trifluoromethyl)benzylidene)imidazo[2,1-b]thiazole-5-carbohydrazide
-
6-methyl-N'-(4-methylbenzoyl)imidazo[2,1-b]thiazole-5-carbohydrazide
-
6-methyl-N'-(4-phenoxybenzoyl)imidazo[2,1-b]thiazole-5-carbohydrazide
-
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-[[(2Z)-2-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]methyl]-3,7-dihydro-1H-purine-2,6-dione
-
7-[(R)-[4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl][4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl]-7,8-dihydro-2H-[1,3]dioxolo[4,5-g]quinolin-6(5H)-one
-
benzyl (1-[[1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl)carbamate
-
cyclohexyl(3-phenyl-5-(thiophen-2-ylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)methanone
52.0% inhibition at 0.1 mM
cyclohexyl(3-phenyl-5-tosyl-4,5,6,7-tetrahydro-1Hpyrazolo[4,3-c]pyridin-1-yl)methanone
41.6% inhibition at 0.1 mM
cyclohexyl(5-(4-fluorophenylsulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)methanone
46.8% inhibition at 0.1 mM
cyclohexyl(5-(4-nitrophenylsulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)methanone
50.2% inhibition at 0.1 mM
ethyl 2-[[(2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]amino]-1,3-benzothiazole-6-carboxylate
-
methyl 4-(2-[[(naphthalen-1-yl)oxy]acetyl]hydrazinesulfonyl)benzoate
-
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
N'-(1-naphthoyl)-2-methylbenzo[d]imidazo[2,1-b]thiazole-3-carbohydrazide
-
N'-(1-naphthoyl)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
-
N'-(1-naphthoyl)-6-methylimidazo[2,1-b]thiazole-5-carbohydrazide
-
N'-(2,4-dichlorobenzoyl)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
-
N'-(2-methoxybenzoyl)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
-
N'-(3,5-dinitrobenzoyl)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
-
N'-(4-(benzyloxy)benzylidene)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
-
N'-(4-(dimethylamino)benzylidene)-2-methylbenzo[d]imidazo[2,1-b]thiazole-3-carbohydrazide
-
N'-(4-(dimethylamino)benzylidene)-6-methylimidazo[2,1-b]thiazole-5-carbohydrazide
-
N'-(4-bromobenzylidene)-2-methylbenzo[d]imidazo[2,1-b]thiazole-3-carbohydrazide
-
N'-(4-bromobenzylidene)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
-
N'-(4-bromobenzylidene)-6-methylimidazo[2,1-b]thiazole-5-carbohydrazide
-
N'-(4-fluorobenzylidene)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
-
N'-(4-hydroxybenzylidene)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
-
N'-(4-methoxybenzylidene)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
-
N'-(cyclohexanecarbonyl)-2-methylbenzo[d]imidazo[2,1-b]thiazole-3-carbohydrazide
-
N'-(cyclohexanecarbonyl)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
-
N'-(cyclohexanecarbonyl)-6-methylimidazo[2,1-b]thiazole-5-carbohydrazide
-
N'-(furan-2-carbonyl)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
-
N'-([[5-(4-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl]acetyl)pyridine-4-carbohydrazide
-
N'-benzoyl-2-methylbenzo[d]imidazo[2,1-b]thiazole-3-carbohydrazide
-
N'-benzoyl-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
-
N'-benzoyl-6-methylimidazo[2,1-b]thiazole-5-carbohydrazide
-
N'-benzylidene-2-methylbenzo[d]imidazo[2,1-b]thiazole-3-carbohydrazide
-
N'-benzylidene-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
-
N'-benzylidene-6-methylimidazo[2,1-b]thiazole-5-carbohydrazide
-
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
N-(4-acetylphenyl)-1-(cyclohexanecarbonyl)-3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxamide
51.4% inhibition at 0.1 mM
N-(4-acetylphenyl)-1-benzoyl-3-phenyl-6,7-dihydro-1Hpyrazolo[4,3-c] pyridine-5(4H)-carboxamide
43.7% inhibition at 0.1 mM
N-(4-bromophenyl)-1-(cyclohexanecarbonyl)-3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxamide
50.5% inhibition at 0.1 mM
N-(4-bromophenyl)-2-methylbenzo[d]imidazo[2,1-b]thiazole-3-carboxamide
-
N-(4-bromophenyl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide
-
N-(4-bromophenyl)-6-methylimidazo[2,1-b]thiazole-5-carboxamide
-
N-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carbothioamide
56.3% inhibition at 0.1 mM
N-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxamide
54.7% inhibition at 0.1 mM
N-(4-chlorophenyl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide
-
N-(4-ethoxyphenyl)-2-methylbenzo[d]imidazo[2,1-b]thiazole-3-carboxamide
-
N-(4-ethoxyphenyl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide
-
N-(4-methoxyphenyl)-6-methylimidazo[2,1-b]thiazole-5-carboxamide
-
N-(furan-2-ylmethyl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide
-
N-allyl-1-benzoyl-3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carbothioamide
41.7% inhibition at 0.1 mM
N-benzyl-1-(cyclohexanecarbonyl)-3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carbothioamide
51.4% inhibition at 0.1 mM
N-benzyl-1-(cyclohexanecarbonyl)-3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxamide
49.1% inhibition at 0.1 mM
N-benzyl-2-methylbenzo[d]imidazo[2,1-b]thiazole-3-carboxamide
-
N-cyclohexyl-2-methylbenzo[d]imidazo[2,1-b]thiazole-3-carboxamide
-
N-cyclohexyl-2-methylimidazo[1,2-a]pyridine-3-carboxamide
-
N-cyclohexyl-6-methylimidazo[2,1-b]thiazole-5-carboxamide
-
N-[1-(2,4-dichlorobenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
0.1 mM, 18% inhibition
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
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
N-[2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)-2-oxoethyl]-2-([2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl)-N-phenylacetamide
-
N-[3-([[(furan-2-yl)oxy]carbonyl]amino)benzoyl]tryptophan
-
N-[4-[(2-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl)(2-phenylethyl)sulfamoyl]phenyl]acetamide
-
N-[7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]-D-alanine
-
N1-[(furan-2-yl)methyl]-N2-([3-[(3-[[(furan-2-yl)methyl]amino]-2,3-dioxopropyl)amino]phenyl]methyl)ethanediamide
-
phenyl(3-phenyl-5-(thiophen-2-ylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)methanone
48.7% inhibition at 0.1 mM
phenyl(3-phenyl-5-tosyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)methanone
9.0% inhibition at 0.1 mM
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
[2-[(1-benzofuran-2-sulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl]acetic acid
-
[2-[(1-benzofuran-2-ylsulfonyl)carbamoyl]-5-methyl-1H-inden-1-yl]acetic acid
-
[2-[(4-acetamidobenzene-1-sulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl]acetic acid
-
[2-[(4-acetylpiperazine-1-sulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl]acetic acid
-
[2-[(4-tert-butylbenzene-1-sulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl]acetic acid
-
[2-[(5-acetamido-1,3,4-thiadiazole-2-sulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl]acetic acid
-
[4-[2-(3,4-dihydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl](phenyl)methanone
-
[5-methoxy-2-[(4-methoxybenzene-1-sulfonyl)carbamoyl]-1H-indol-1-yl]acetic acid
-
[5-methoxy-2-[(4-methylbenzene-1-sulfonyl)carbamoyl]-1H-indol-1-yl]acetic acid
-
[5-methoxy-2-[(5-methylpyridine-2-sulfonyl)carbamoyl]-1H-indol-1-yl]acetic acid
-
[5-methoxy-2-[(morpholine-4-sulfonyl)carbamoyl]-1H-indol-1-yl]acetic acid
-
[5-methoxy-2-[(naphthalene-2-sulfonyl)carbamoyl]-1H-indol-1-yl]acetic acid
-
4-(2-{3-[(1E,3E)-hexa-1,3,5-trien-1-yl]phenyl}hydrazinyl)-4-oxobutanoic acid
-
27% inhibition
methyl 6-amino-4-(benzyloxy)-1H-indole-2-carboxylate
-
69% inhibition
additional information
development, synthesis and evaluation of tetrahydrothieno[2,3-c]pyridine-3-carboxamide-based inhibitors, computational molecular modeling, overview
-
additional information
-
development, synthesis and evaluation of tetrahydrothieno[2,3-c]pyridine-3-carboxamide-based inhibitors, computational molecular modeling, overview
-
additional information
evaluation of 3-biphenyl-4-cyanopyrrole-2-carboxylic acids as enzyme inhibitors, overview
-
additional information
-
evaluation of 3-biphenyl-4-cyanopyrrole-2-carboxylic acids as enzyme inhibitors, overview
-
additional information
synthesis and evaluation of 3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine derivatives as pantothenate synthetase inhibitors, overview. No inhibition by isoniazid and ethambutol
-
additional information
-
synthesis and evaluation of 3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine derivatives as pantothenate synthetase inhibitors, overview. No inhibition by isoniazid and ethambutol
-
additional information
construction of inhibitor molecules with optimized binding efficiencies, the stepwise growing of an indole fragment leads to the generation of a lead compound, analysis of the binding kinetics of the compounds, overview
-
additional information
-
construction of inhibitor molecules with optimized binding efficiencies, the stepwise growing of an indole fragment leads to the generation of a lead compound, analysis of the binding kinetics of the compounds, overview
-
additional information
design of imidazo[2,1-b]thiazole and benzo[d]imidazo[2,1-b]thiazole derivatives from earlier reported imidazo[1,2-a]pyridine based Mycobacterium tuberculosis (MTB) pantothenate synthetase inhibitors, evaluation of thirty compounds as enzyme inhibitors and anti-tuberculosis agents, inhibition study of in vitro anti-TB activities against replicative and non-replicative MTB, in vivo activity using Mycobacterium marinum infected Zebra fish, and cytotoxicity against RAW 264.7 cell line, overview. No inhibition by amoxicillin
-
additional information
-
design of imidazo[2,1-b]thiazole and benzo[d]imidazo[2,1-b]thiazole derivatives from earlier reported imidazo[1,2-a]pyridine based Mycobacterium tuberculosis (MTB) pantothenate synthetase inhibitors, evaluation of thirty compounds as enzyme inhibitors and anti-tuberculosis agents, inhibition study of in vitro anti-TB activities against replicative and non-replicative MTB, in vivo activity using Mycobacterium marinum infected Zebra fish, and cytotoxicity against RAW 264.7 cell line, overview. No inhibition by amoxicillin
-
additional information
development of inhibitors active against the enzyme using energy based pharmacophore modeling of the available protein-inhibitor complex (3IVX) and virtual screening of a large commercial library. The e-pharmacophore model consists of a ring aromatic, negative ionizable, and acceptor sites. Inhibitor structure optimization, molecular docking. Determinations of MIC values and cytotoxicity against HEK-293 cells for the inhibitors, overview
-
additional information
-
development of inhibitors active against the enzyme using energy based pharmacophore modeling of the available protein-inhibitor complex (3IVX) and virtual screening of a large commercial library. The e-pharmacophore model consists of a ring aromatic, negative ionizable, and acceptor sites. Inhibitor structure optimization, molecular docking. Determinations of MIC values and cytotoxicity against HEK-293 cells for the inhibitors, overview
-
additional information
inhibitor docking study, molecular docking of a set of pyrazole-based inhibitors to the active site of the enzyme, the docking solutions are post-processed using the MM-PB(GB)SA method and molecular dynamic simulations in order to analyze and validate the two previously proposed binding modes. Both the MM-PBSA and MM-GBSA are able to discriminate between active and inactive compounds. The pharmacophore-based scoring method proves efficient in discriminating the active compounds from inactives. Method development for screening of potential inhibitors of the enzyme from commercially available databases
-
additional information
-
inhibitor docking study, molecular docking of a set of pyrazole-based inhibitors to the active site of the enzyme, the docking solutions are post-processed using the MM-PB(GB)SA method and molecular dynamic simulations in order to analyze and validate the two previously proposed binding modes. Both the MM-PBSA and MM-GBSA are able to discriminate between active and inactive compounds. The pharmacophore-based scoring method proves efficient in discriminating the active compounds from inactives. Method development for screening of potential inhibitors of the enzyme from commercially available databases
-
additional information
usage of the crystal structure of mycobacterial pantothenate synthetase bound with 2-(2-(benzofuran-2-ylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl) acetic acid inhibitor for virtual screening of an antitubercular compound database, identification and development of 2-methylimidazo[1,2-a]pyridine-3-carboxamides as inhibitors of Mycobacterium tuberculosis pantothenate synthetase, synthesis of 30 derivatives and evaluation as inhibitors, inhibition study of in vitro anti-TB activities against replicative and non-replicative MTB, in vivo activity using Mycobacterium marinum infected Zebra fish, and cytotoxicity against RAW 264.7 cell line, overview
-
additional information
-
usage of the crystal structure of mycobacterial pantothenate synthetase bound with 2-(2-(benzofuran-2-ylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl) acetic acid inhibitor for virtual screening of an antitubercular compound database, identification and development of 2-methylimidazo[1,2-a]pyridine-3-carboxamides as inhibitors of Mycobacterium tuberculosis pantothenate synthetase, synthesis of 30 derivatives and evaluation as inhibitors, inhibition study of in vitro anti-TB activities against replicative and non-replicative MTB, in vivo activity using Mycobacterium marinum infected Zebra fish, and cytotoxicity against RAW 264.7 cell line, overview
-
additional information
using energy-based pharmacophore modeling and in vitro screening, structure-guided design (PDB ID 1N2I)and synthesis of thiazolidine derivatives as Mycobacterium tuberculosis pantothenate synthetase inhibitors from a rational inhibitor design approach, overview
-
additional information
-
using energy-based pharmacophore modeling and in vitro screening, structure-guided design (PDB ID 1N2I)and synthesis of thiazolidine derivatives as Mycobacterium tuberculosis pantothenate synthetase inhibitors from a rational inhibitor design approach, overview
-
KM VALUE [mM]
SUBSTRATE
ORGANISM
UNIPROT
COMMENTARY
LITERATURE
IMAGE
TURNOVER NUMBER [1/s]
SUBSTRATE
ORGANISM
UNIPROT
COMMENTARY
LITERATURE
IMAGE
Ki VALUE [mM]
INHIBITOR
ORGANISM
UNIPROT
COMMENTARY
LITERATURE
IMAGE
0.000174
3-(biphenyl-4-yl)-4-cyano-5-(ethylsulfanyl)-1-methyl-1H-pyrrole-2-carboxylic acid
versus pantoate, pH 7.8, 37°C
0.000297
4-cyano-3-(4'-cyanobiphenyl-4-yl)-1-methyl-5-propyl-1H-pyrrole-2-carboxylic acid
versus pantoate, pH 7.8, 37°C
0.00009
5-tert-butyl-N-[1-(naphthalen-1-ylmethyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
pH and temperature not specified in the publication
0.0224
methyl 5-amino-3-(benzyloxy)-1H-indole-2-carboxylate
pH and temperature not specified in the publication
0.0018
[2-[(1-benzofuran-2-ylsulfonyl)carbamoyl]-5-methyl-1H-inden-1-yl]acetic acid
pH and temperature not specified in the publication
IC50 VALUE [mM]
INHIBITOR
ORGANISM
UNIPROT
COMMENTARY
LITERATURE
IMAGE
0.00892
(3E)-3-[2-[(cyclohexylamino)(oxo)acetyl]hydrazinylidene]-N-[(4-methoxyphenyl)methyl]butanamide
Mycobacterium tuberculosis
pH 7.8, 37°C
0.00597
(3Z)-3-[2-[3-([(E)-[(4-methoxyphenyl)methylidene]amino]oxy)prop-1-en-2-yl]hydrazinylidene]-1,3-dihydro-2H-indol-2-one
Mycobacterium tuberculosis
pH 7.8, 37°C
0.0386
(5-(4-fluorophenylsulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)(phenyl)methanone
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.0012
(Z)-N'-(3-(5-(benzo[d][1,3]dioxol-5-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoyl)nicotinohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C
0.0391
1-(4-(1-benzoyl-3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-ylsulfonyl)phenyl)ethanone
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.0821
1-benzoyl-N-(4-bromophenyl)-3-phenyl-6,7-dihydro-1Hpyrazolo[4,3-c]pyridine-5(4H)-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.0218
1-benzoyl-N-(4-nitrophenyl)-3-phenyl-6,7-dihydro-1Hpyrazolo[4,3-c]pyridine-5(4H)-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.0382
1-benzoyl-N-(naphthalen-1-yl)-3-phenyl-6,7-dihydro-1Hpyrazolo[4,3-c]pyridine-5(4H)-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.01872
2-(5-nitrofuran-2-carboxamido)-6-(4-nitrophenylcarbamothioyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.025
2-(5-nitrofuran-2-carboxamido)-6-(4-nitrophenylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
above, pH and temperature not specified in the publication
0.00207
2-methyl-N'-(3,4,5-trimethoxybenzylidene)benzo[d]imidazo[2,1-b]thiazole-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00705
2-methyl-N'-(3,4,5-trimethoxybenzylidene)imidazo[1,2-a]pyridine-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.0092
2-methyl-N'-(3-nitrobenzoyl)imidazo[1,2-a]pyridine-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00531
2-methyl-N'-(4-(trifluoromethyl)benzylidene)benzo[d]imidazo[2,1-b]thiazole-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00818
2-methyl-N'-(4-(trifluoromethyl)benzylidene)imidazo[1,2-a]pyridine-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00583
2-methyl-N'-(4-methylbenzoyl)benzo[d]imidazo[2,1-b]thiazole-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00335
2-methyl-N'-(4-methylbenzoyl)imidazo[1,2-a]pyridine-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00746
2-methyl-N'-(4-methylbenzylidene)imidazo[1,2-a]pyridine-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.025
2-methyl-N'-(4-nitrobenzylidene)imidazo[1,2-a]pyridine-3-carbohydrazide
Mycobacterium tuberculosis
above, pH 7.8, 37°C, recombinant enzyme
0.00053
2-methyl-N'-(4-phenoxybenzoyl)benzo[d]imidazo[2,1-b]thiazole-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00722
2-methyl-N'-(4-phenoxybenzoyl)imidazo[1,2-a]pyridine-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00701
2-methyl-N-(3-(trifluoromethyl)phenyl)imidazo[1,2-a]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.025
2-methyl-N-(pyridin-2-yl)imidazo[1,2-a]pyridine-3-carboxamide
Mycobacterium tuberculosis
above, pH 7.8, 37°C, recombinant enzyme
0.00577
2-methyl-N-phenethylimidazo[1,2-a]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00103
2-methyl-N-phenylbenzo[d]imidazo[2,1-b]thiazole-3-carboxamide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.01283
2-methyl-N-phenylimidazo[1,2-a]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
460
4-[(4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)carbonyl]amino]-1H-pyrazol-1-yl)methyl]benzoic acid
Mycobacterium tuberculosis
-
140
5-tert-butyl-N-(1-[4-[(2-phenylethyl)carbamoyl]benzyl]-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
Mycobacterium tuberculosis
-
61000
5-tert-butyl-N-1H-pyrazol-4-yl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
Mycobacterium tuberculosis
-
130
5-tert-butyl-N-[1-(2,4-difluorobenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
Mycobacterium tuberculosis
-
160
5-tert-butyl-N-[1-(2-iodobenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
Mycobacterium tuberculosis
-
120
5-tert-butyl-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
Mycobacterium tuberculosis
-
140
5-tert-butyl-N-[1-(4-chlorobenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
Mycobacterium tuberculosis
-
150
5-tert-butyl-N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
Mycobacterium tuberculosis
-
90
5-tert-butyl-N-[1-(naphthalen-2-ylmethyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
Mycobacterium tuberculosis
-
7130
5-tert-butyl-N-[4-carbamoyl-3-(4-methoxybenzyl)isoxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
Mycobacterium tuberculosis
-
0.025
6-(4-acetylphenylsulfonyl)-2-(5-nitrofuran-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
above, pH and temperature not specified in the publication
0.025
6-(4-acetylphenylsulfonyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
above, pH and temperature not specified in the publication
0.025
6-(4-bromophenylsulfonyl)-2-(5-nitrofuran-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
above, pH and temperature not specified in the publication
0.01422
6-(4-bromophenylsulfonyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.01916
6-(4-chlorophenylcarbamothioyl)-2-(5-nitrofuran-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.00628
6-(4-chlorophenylcarbamothioyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.025
6-(4-chlorophenylcarbamoyl)-2-(5-nitrofuran-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
above, pH and temperature not specified in the publication
0.01022
6-(4-chlorophenylcarbamoyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.02086
6-(4-fluorophenylcarbamothioyl)-2-(5-nitrofuran-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.01016
6-(4-fluorophenylcarbamothioyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.01756
6-(4-fluorophenylsulfonyl)-2-(5-nitrofuran-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.01172
6-(4-fluorophenylsulfonyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.01506
6-(4-methoxyphenylcarbamoyl)-2-(5-nitrofuran-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.0145
6-(4-methoxyphenylcarbamoyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.02033
6-(4-methoxyphenylsulfonyl)-2-(5-nitrofuran-2-arboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.01905
6-(4-methoxyphenylsulfonyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.00911
6-(4-nitrophenylcarbamothioyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.01979
6-(4-nitrophenylcarbamoyl)-2-(5-nitrofuran-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.00968
6-(4-nitrophenylcarbamoyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.00587
6-(4-nitrophenylsulfonyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.01702
6-(benzylcarbamothioyl)-2-(5-nitrofuran-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.01324
6-(benzylcarbamothioyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.01408
6-(benzylcarbamoyl)-2-(5-nitrofuran-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.01816
6-(benzylcarbamoyl)-2-(5-nitrothiophene-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.00561
6-methyl-N'-(3,4,5-trimethoxybenzylidene)imidazo[2,1-b]thiazole-5-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00067
6-methyl-N'-(4-(trifluoromethyl)benzylidene)imidazo[2,1-b]thiazole-5-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00499
6-methyl-N'-(4-methylbenzoyl)imidazo[2,1-b]thiazole-5-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00123
6-methyl-N'-(4-phenoxybenzoyl)imidazo[2,1-b]thiazole-5-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00074
6-methyl-N-phenylimidazo[2,1-b]thiazole-5-carboxamide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.2507
actinomycin D
Mycobacterium tuberculosis
pH and temperature not specified in the publication
0.00767
ethyl 2-[[(2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]amino]-1,3-benzothiazole-6-carboxylate
Mycobacterium tuberculosis
pH 7.8, 37°C
160
methyl 4-[(4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)carbonyl]amino]-1H-pyrazol-1-yl)methyl]benzoate
Mycobacterium tuberculosis
-
0.00139
N'-(1-naphthoyl)-2-methylbenzo[d]imidazo[2,1-b]thiazole-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.0019
N'-(1-naphthoyl)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00064
N'-(1-naphthoyl)-6-methylimidazo[2,1-b]thiazole-5-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00513
N'-(2,4-dichlorobenzoyl)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00821
N'-(2-methoxybenzoyl)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00648
N'-(3,5-dinitrobenzoyl)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00537
N'-(4-(benzyloxy)benzylidene)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00146
N'-(4-(dimethylamino)benzylidene)-2-methylbenzo[d]imidazo[2,1-b]thiazole-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.0025
N'-(4-(dimethylamino)benzylidene)-6-methylimidazo[2,1-b]thiazole-5-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00102
N'-(4-bromobenzylidene)-2-methylbenzo[d]imidazo[2,1-b]thiazole-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00443
N'-(4-bromobenzylidene)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.0012
N'-(4-bromobenzylidene)-6-methylimidazo[2,1-b]thiazole-5-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00377
N'-(4-fluorobenzylidene)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00749
N'-(4-hydroxybenzylidene)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00637
N'-(4-methoxybenzylidene)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00291
N'-(cyclohexanecarbonyl)-2-methylbenzo[d]imidazo[2,1-b]thiazole-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.0077
N'-(cyclohexanecarbonyl)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00538
N'-(cyclohexanecarbonyl)-6-methylimidazo[2,1-b]thiazole-5-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00893
N'-(furan-2-carbonyl)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.02633
N'-([[5-(4-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl]acetyl)pyridine-4-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C
0.0011
N'-benzoyl-2-methylbenzo[d]imidazo[2,1-b]thiazole-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00354
N'-benzoyl-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00531
N'-benzoyl-6-methylimidazo[2,1-b]thiazole-5-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00215
N'-benzylidene-2-methylbenzo[d]imidazo[2,1-b]thiazole-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00486
N'-benzylidene-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00058
N'-benzylidene-6-methylimidazo[2,1-b]thiazole-5-carbohydrazide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
97
N-(1-benzyl-1H-pyrazol-4-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
Mycobacterium tuberculosis
-
0.00359
N-(3-benzamidobenzoyl)tryptophan
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00052
N-(4-bromophenyl)-2-methylbenzo[d]imidazo[2,1-b]thiazole-3-carboxamide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00695
N-(4-bromophenyl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00069
N-(4-bromophenyl)-6-methylimidazo[2,1-b]thiazole-5-carboxamide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.0026
N-(4-chlorophenyl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.0021
N-(4-ethoxyphenyl)-2-methylbenzo[d]imidazo[2,1-b]thiazole-3-carboxamide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.025
N-(4-ethoxyphenyl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide
Mycobacterium tuberculosis
above, pH 7.8, 37°C, recombinant enzyme
0.00583
N-(4-methoxyphenyl)-6-methylimidazo[2,1-b]thiazole-5-carboxamide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00281
N-(furan-2-ylmethyl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00084
N-benzyl-2-methylbenzo[d]imidazo[2,1-b]thiazole-3-carboxamide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00274
N-benzyl-2-methylimidazo[1,2-a]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00106
N-benzyl-6-methylimidazo[2,1-b]thiazole-5-carboxamide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00102
N-cyclohexyl-2-methylbenzo[d]imidazo[2,1-b]thiazole-3-carboxamide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00199
N-cyclohexyl-2-methylimidazo[1,2-a]pyridine-3-carboxamide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.002
N-cyclohexyl-6-methylimidazo[2,1-b]thiazole-5-carboxamide
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
140
N-[1-(2-bromobenzyl)-1H-pyrazol-4-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
Mycobacterium tuberculosis
-
210
N-[1-[4-(benzylcarbamoyl)benzyl]-1H-pyrazol-4-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
Mycobacterium tuberculosis
-
0.03878
N-[2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)-2-oxoethyl]-2-([2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl)-N-phenylacetamide
Mycobacterium tuberculosis
pH 7.8, 37°C
0.01006
N-[3-(2-chlorobenzamido)benzoyl]tryptophan
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00562
N-[3-(2-fluorobenzamido)benzoyl]tryptophan
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.01087
N-[3-(3-chlorobenzamido)benzoyl]tryptophan
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00288
N-[3-(3-nitrobenzamido)benzoyl]tryptophan
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00521
N-[3-(4-chlorobenzamido)benzoyl]tryptophan
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00228
N-[3-(4-fluorobenzamido)benzoyl]tryptophan
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00954
N-[3-(4-nitrobenzamido)benzoyl]tryptophan
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00445
N-[3-(4-tert-butylbenzamido)benzoyl]tryptophan
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00682
N-[3-([[(furan-2-yl)oxy]carbonyl]amino)benzoyl]tryptophan
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00774
N-[3-[(cyclohexanecarbonyl)amino]benzoyl]tryptophan
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00714
N-[3-[(cyclopentanecarbonyl)amino]benzoyl]tryptophan
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.01068
N-[3-[(pyrazine-2-carbonyl)amino]benzoyl]tryptophan
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.0093
N-[3-[(thiophene-2-carbonyl)amino]benzoyl]tryptophan
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.01563
N-[3-[2-(4-methoxyphenyl)acetamido]benzoyl]tryptophan
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
0.00852
N-[3-[2-(trifluoromethyl)benzamido]benzoyl]tryptophan
Mycobacterium tuberculosis
pH 7.8, 37°C, recombinant enzyme
250
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
Mycobacterium tuberculosis
-
0.02472
[4-[2-(3,4-dihydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl](phenyl)methanone
Mycobacterium tuberculosis
pH 7.8, 37°C
0.2507
actinomycin D
Mycobacterium tuberculosis
-
pH and temperature not specified in the publication
0.02244
methyl 6-amino-4-(benzyloxy)-1H-indole-2-carboxylate
Mycobacterium tuberculosis
-
pH and temperature not specified in the publication
0.3984
nafronyl oxalate
Mycobacterium tuberculosis
-
pH and temperature not specified in the publication
0.025
ethambutol
Mycobacterium tuberculosis
above, pH 7.8, 37°C, recombinant enzyme
0.025
isoniazid
Mycobacterium tuberculosis
above, pH 7.8, 37°C, recombinant enzyme
pH OPTIMUM
ORGANISM
UNIPROT
COMMENTARY
LITERATURE
7.8
TEMPERATURE OPTIMUM
ORGANISM
UNIPROT
COMMENTARY
LITERATURE
37
ORGANISM
COMMENTARY
LITERATURE
UNIPROT
SEQUENCE DB
SOURCE
-
Uniprot
GENERAL INFORMATION
ORGANISM
UNIPROT
COMMENTARY
LITERATURE
malfunction
alanine mutation of the catalytic sites of pantothenate synthetase causes distinct conformational changes in the ATP binding region. Analysis of the molecular mechanism of decreased affinity of the enzyme for ATP caused by alanine mutations using molecular dynamics simulations and free energy calculations
metabolism
the pantothenate synthetase is involved in the pantothenate biosynthetic pathway
physiological function
additional information
physiological function
pantothenate synthetase catalyzes the ATP-dependent formation of an amide bond between pantoate and beta-alanine
physiological function
pantothenate synthetase, an enzyme that is involved in the pantothenate biosynthetic pathway, is essential for the virulence and persistent growth of Mycobacterium tuberculosis
physiological function
the pantothenate biosynthetic pathway is essential for the persistent growth and virulence of Mycobacterium tuberculosis and one of the enzymes in the pathway
additional information
significance and importance of conserved active site residues including His44, His47, Asn69, Gln72, Lys160 and Gln164 in substrate binding and formation of pantoyl adenylate intermediate. Molecular dynamics simulations of enzyme PS-ATP complex, substrate binding pocket and residue interactions analysis
additional information
-
significance and importance of conserved active site residues including His44, His47, Asn69, Gln72, Lys160 and Gln164 in substrate binding and formation of pantoyl adenylate intermediate. Molecular dynamics simulations of enzyme PS-ATP complex, substrate binding pocket and residue interactions analysis
PDB
SCOP
CATH
UNIPROT
ORGANISM
MOLECULAR WEIGHT
ORGANISM
UNIPROT
COMMENTARY
LITERATURE
SUBUNIT
ORGANISM
UNIPROT
COMMENTARY
LITERATURE
dimer
dimer
-
molecular dynamics simulations show that the functional dynamics of the enzyme are dominated by motions of a flexible gate loop in the N-terminal domain and of the C-terminal domain. The gate loop motions dominate in Mycobacterium tuberculosis pantothenate synthetase while the C-terminal domain motion dominates in Escherichia coli pantothenate synthetase. Simulations also show that the correlated motions of the domains are severely compromised in the monomeric forms
CRYSTALLIZATION (Commentary)
ORGANISM
UNIPROT
LITERATURE
crystal structure analysis of the enzyme co-crystallized with (2-[(1-benzofuran-2-yl-sulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl)acetic acid, PDB ID 3IVX, determined at a resolution of 1.73 A, and usage of the structure for enzyme-ligand binding structure predictions in molecular docking
crystal structure of the enzyme complexed with AMP, ATP or beta-alanine
crystal structures with compounds 5-methoxyindole and 2-carboxybenzofuranoic acid bound in a ternary complex and in complex with 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid
crystal structures of pantothenate synthetase complexed with diphosphomethylphosphonic acid adenosyl ester and pantoate resolved at 1.6 A and of apo Escherichia coli pantothenate synthetase resolved at 1.70 A are used as the initial structures for the simulations
-
crystals of native PS and PS complexed with alpha,beta-methyleneadenosine 5'-triphosphate, pantoate and the reaction intermediate pantoyl adenylate, crystals are grown by hanging-drop vapor diffusion, 0.003-0.005 ml of PS solution at 10 mg/ml PS is mixed with an equal volume of well solution, best crystals are obtained with well solutions containing 10%-15% polyethylene glycol 3000, 5% glycerol, 2% ethanol, 20 mM MgCl2, 150 mM Li2SO4 and 100 mM imidazole, pH 8.0 at 20°C, crystals diffract to 1.6-2.0 A
-
PROTEIN VARIANTS
ORGANISM
UNIPROT
COMMENTARY
LITERATURE
H44A
site-directed mutagenesis, the mutant shows reduced catalytic activity compared to the wild-type enzyme
H47A
site-directed mutagenesis, the mutant shows only weak interactions between ATP and enzyme leading to reduced protein catalytic activity compared to wild-type
K160A
site-directed mutagenesis, the mutant shows only weak interactions between ATP and enzyme leading to reduced protein catalytic activity compared to wild-type
N69A
site-directed mutagenesis, mutant shows reduced catalytic activity compared to the wild-type enzyme
Q164A
site-directed mutagenesis, mutant shows reduced catalytic activity compared to the wild-type enzyme
Q72A
site-directed mutagenesis, mutant shows reduced catalytic activity compared to the wild-type enzyme
G74D
-
mutation reduces the mobility of the gate loop in Mycobacterium tuberculosis pantothenate synthetase
K160C
-
activity is markedly enhanced by the alkylation of cysteine with bromoethylamine
Q164A
-
mutant exhibits 50fold less activity than wild-type enzyme
additional information
additional information
ATP is strongly bound to the catalytic core of the wild-type enzyme, limiting its movement to form a stable complex as compared to enzyme mutants
additional information
-
ATP is strongly bound to the catalytic core of the wild-type enzyme, limiting its movement to form a stable complex as compared to enzyme mutants
PURIFICATION (Commentary)
ORGANISM
UNIPROT
LITERATURE
recombinant His6-tagged enzyme from Escherichia coli strain BL21(DE3) by nickel affinity chromatography
recombinant His6-tagged maltose-binding protein fusion enzyme from Escherichia coli strain BL21(DE3) by nickel affinity chromatography and gel filtration to homogeneity
CLONED (Commentary)
ORGANISM
UNIPROT
LITERATURE
gene panC, expression of His6-tagged maltose-binding protein fusion enzyme in Escherichia coli strain BL21(DE3)
gene panC, recombinant expression in Escherichia coli strain BL21(DE3)
gene panC, recombinant His6-tagged enzyme expression in Escherichia coli strain BL21(DE3)
APPLICATION
ORGANISM
UNIPROT
COMMENTARY
LITERATURE
drug development
drug development
Mycobacterium tuberculosis pantothenate synthetase (MTBPS) is a target for drug design in treatment of tuberculosis
drug development
the enzyme is an appropriate target for development of therapeutics to treat tuberculosis
REF.
AUTHORS
TITLE
JOURNAL
VOL.
PAGES
YEAR
ORGANISM (UNIPROT)
PUBMED ID
SOURCE
Zheng, R.; Blanchard, J.S.
Steady-state and pre-steady-state kinetic analysis of Mycobacterium tuberculosis pantothenate synthetase
Biochemistry
40
12904-12912
2001
Mycobacterium tuberculosis
Williams, L.; Zheng, R.; Blanchard, J.S.; Raushel, F.M.
Positionoal isotope exchange analysis of the pantothenate synthetase reaction
Biochemistry
42
5108-5113
2003
Mycobacterium tuberculosis
Wang, S.; Eisenberg, D.
Crystal structures of a pantothenate synthetase from M. tuberculosis and its complexes with substrates and a reaction intermediate
Protein Sci.
12
1097-1108
2003
Mycobacterium tuberculosis
Zheng, R.; Dam, T.K.; Brewer, C.F.; Blanchard, J.S.
Active site residues in Mycobacterium tuberculosis pantothenate synthetase required in the formation and stabilization of the adenylate intermediate
Biochemistry
43
7171-7178
2004
Mycobacterium tuberculosis
Wang, S.; Eisenberg, D.
Crystal structure of the pantothenate synthetase from Mycobacterium tuberculosis, snapshots of the enzyme in action
Biochemistry
45
1554-1561
2006
Mycobacterium tuberculosis (P9WIL5), Mycobacterium tuberculosis, Mycobacterium tuberculosis H37Rv (P9WIL5)
White, E.L.; Southworth, K.; Ross, L.; Cooley, S.; Gill, R.B.; Sosa, M.I.; Manouvakhova, A.; Rasmussen, L.; Goulding, C.; Eisenberg, D.; Fletcher, T.M.
A novel inhibitor of Mycobacterium tuberculosis pantothenate synthetase
J. Biomol. Screen.
12
100-105
2007
Mycobacterium tuberculosis
Velaparthi, S.; Brunsteiner, M.; Uddin, R.; Wan, B.; Franzblau, S.G.; Petukhov, P.A.
5-tert-butyl-N-pyrazol-4-yl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxamide derivatives as novel potent inhibitors of Mycobacterium tuberculosis pantothenate synthetase: initiating a quest for new antitubercular drugs
J. Med. Chem.
51
1999-2002
2008
Mycobacterium tuberculosis (P9WIL5), Mycobacterium tuberculosis, Mycobacterium tuberculosis H37Rv (P9WIL5)
Sledz, P.; Silvestre, H.L.; Hung, A.W.; Ciulli, A.; Blundell, T.L.; Abell, C.
Optimization of the interligand overhauser effect for fragment linking: application to inhibitor discovery against Mycobacterium tuberculosis pantothenate synthetase
J. Am. Chem. Soc.
132
4544-4545
2010
Mycobacterium tuberculosis (P9WIL5), Mycobacterium tuberculosis, Mycobacterium tuberculosis H37Rv (P9WIL5)
Yang, Y.; Gao, P.; Liu, Y.; Ji, X.; Gan, M.; Guan, Y.; Hao, X.; Li, Z.; Xiao, C.
A discovery of novel Mycobacterium tuberculosis pantothenate synthetase inhibitors based on the molecular mechanism of actinomycin D inhibition
Bioorg. Med. Chem. Lett.
21
3943-3946
2011
Mycobacterium tuberculosis
Tan, Y.S.; Fuentes, G.; Verma, C.
A comparison of the dynamics of pantothenate synthetase from M. tuberculosis and E. coli: computational studies
Proteins
79
1715-1727
2011
Escherichia coli, Mycobacterium tuberculosis
Samala, G.; Devi, P.; Nallangi, R.; Sridevi, J.; Saxena, S.; Yogeeswari, P.; Sriram, D.
Development of novel tetrahydrothieno[2,3-c]pyridine-3-carboxamide based Mycobacterium tuberculosis pantothenate synthetase inhibitors: molecular hybridization from known antimycobacterial leads
Bioorg. Med. Chem.
22
1938-1947
2014
Mycobacterium tuberculosis (P9WIL5), Mycobacterium tuberculosis, Mycobacterium tuberculosis H37Rv (P9WIL5)
Samala, G.; Devi, P.B.; Nallangi, R.; Yogeeswari, P.; Sriram, D.
Development of 3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine derivatives as novel Mycobacterium tuberculosis pantothenate synthetase inhibitors
Eur. J. Med. Chem.
69
356-364
2013
Mycobacterium tuberculosis (P9WIL5), Mycobacterium tuberculosis, Mycobacterium tuberculosis H37Rv (P9WIL5)
Kumar, A.; Casey, A.; Odingo, J.; Kesicki, E.A.; Abrahams, G.; Vieth, M.; Masquelin, T.; Mizrahi, V.; Hipskind, P.A.; Sherman, D.R.; Parish, T.
A high-throughput screen against pantothenate synthetase (PanC) identifies 3-biphenyl-4-cyanopyrrole-2-carboxylic acids as a new class of inhibitor with activity against Mycobacterium tuberculosis
PLoS ONE
8
e72786
2013
Mycobacterium tuberculosis (P9WIL5), Mycobacterium tuberculosis, Mycobacterium tuberculosis H37Rv (P9WIL5)
Samala, G.; Nallangi, R.; Devi, P.B.; Saxena, S.; Yadav, R.; Sridevi, J.P.; Yogeeswari, P.; Sriram, D.
Identification and development of 2-methylimidazo[1,2-a]pyridine-3-carboxamides as Mycobacterium tuberculosis pantothenate synthetase inhibitors
Bioorg. Med. Chem.
22
4223-4232
2014
Mycobacterium tuberculosis (P9WIL5), Mycobacterium tuberculosis, Mycobacterium tuberculosis ATCC 27294 / ATCC 25618 / H37Rv (P9WIL5)
Samala, G.; Devi, P.B.; Saxena, S.; Meda, N.; Yogeeswari, P.; Sriram, D.
Design, synthesis and biological evaluation of imidazo[2,1-b]thiazole and benzo[d]imidazo[2,1-b]thiazole derivatives as Mycobacterium tuberculosis pantothenate synthetase inhibitors
Bioorg. Med. Chem.
24
1298-1307
2016
Mycobacterium tuberculosis (P9WIL5), Mycobacterium tuberculosis, Mycobacterium tuberculosis ATCC 27294 / ATCC 25618 / H37Rv (P9WIL5)
Hung, A.W.; Silvestre, H.L.; Wen, S.; George, G.P.; Boland, J.; Blundell, T.L.; Ciulli, A.; Abell, C.
Optimization of inhibitors of Mycobacterium tuberculosis pantothenate synthetase based on group efficiency analysis
ChemMedChem
11
38-42
2016
Mycobacterium tuberculosis (P9WIL5), Mycobacterium tuberculosis, Mycobacterium tuberculosis ATCC 25618 / H37Rv (P9WIL5)
Devi, P.B.; Samala, G.; Sridevi, J.P.; Saxena, S.; Alvala, M.; Salina, E.G.; Sriram, D.; Yogeeswari, P.
Structure-guided design of thiazolidine derivatives as Mycobacterium tuberculosis pantothenate synthetase inhibitors
ChemMedChem
9
2538-2547
2014
Mycobacterium tuberculosis (P9WIL5), Mycobacterium tuberculosis, Mycobacterium tuberculosis ATCC 27294 / ATCC 25618 / H37Rv (P9WIL5)
Ntie-Kang, F.; Kannan, S.; Wichapong, K.; Owono Owono, L.; Sippl, W.; Megnassan, E.
Binding of pyrazole-based inhibitors to Mycobacterium tuberculosis pantothenate synthetase docking and MM-GB(PB)SA analysis
Mol. Biosyst.
10
223-239
2014
Mycobacterium tuberculosis (P9WIL5), Mycobacterium tuberculosis, Mycobacterium tuberculosis ATCC 25618 / H37Rv (P9WIL5)
Devi, P.B.; Jogula, S.; Reddy, A.P.; Saxena, S.; Sridevi, J.P.; Sriram, D.; Yogeeswari, P.
Design of novel Mycobacterium tuberculosis pantothenate synthetase inhibitors virtual screening, synthesis and in vitro biological activities
Mol. Inform.
34
147-159
2015
Mycobacterium tuberculosis (P9WIL5), Mycobacterium tuberculosis, Mycobacterium tuberculosis ATCC 25618 / H37Rv (P9WIL5)
Pandey, B.; Grover, S.; Goyal, S.; Kumari, A.; Singh, A.; Jamal, S.; Kaur, J.; Grover, A.
Alanine mutation of the catalytic sites of pantothenate synthetase causes distinct conformational changes in the ATP binding region
Sci. Rep.
8
903
2018
Mycobacterium tuberculosis (P9WIL5), Mycobacterium tuberculosis, Mycobacterium tuberculosis ATCC 25618 / H37Rv (P9WIL5)
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