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Target
Enoyl-[acyl-carrier-protein] reductase [NADH]
Ligand
BDBM25791
Substrate
BDBM15648
Meas. Tech.
InhA Enzyme Inhibition Assay
pH
6.8±n/a
Temperature
296.15±n/a K
IC50
14110±420 nM
Citation
 He, X; Alian, A; Ortiz de Montellano, PR Inhibition of the Mycobacterium tuberculosis enoyl acyl carrier protein reductase InhA by arylamides. Bioorg Med Chem 15:6649-58 (2007) [PubMed]  Article 
Target
Name:
Enoyl-[acyl-carrier-protein] reductase [NADH]
Synonyms:
Enoyl-ACP Reductase (InhA) | Enoyl-[acyl-carrier-protein] reductase | Enoyl-[acyl-carrier-protein] reductase [NADH] | INHA_MYCTU | NADH-dependent enoyl-ACP reductase | inhA
Type:
Enzyme
Mol. Mass.:
28526.00
Organism:
Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
Description:
P9WGR1
Residue:
269
Sequence:
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
  
Inhibitor
Name:
BDBM25791
Synonyms:
4-benzyl-1-[(2-fluorophenyl)carbonyl]piperidine | piperidine, b2
Type:
Small organic molecule
Emp. Form.:
C19H20FNO
Mol. Mass.:
297.3666
SMILES:
Fc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1
Structure:
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Substrate
Name:
BDBM15648
Synonyms:
(2E)-Octenoyl-CoA | 2-trans-Octenoyl-CoA (OCoA) | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-3-[2-[2-[(E)-oct-2-enoyl]sulfanylethylcarbamoyl]ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymet | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-oct-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Type:
n/a
Emp. Form.:
C29H48N7O17P3S
Mol. Mass.:
891.714
SMILES:
CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Structure:
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