Reaction Details Report a problem with these data
Target
Enoyl-[acyl-carrier-protein] reductase [NADH]
Ligand
BDBM15709
Substrate
BDBM15648
Meas. Tech.
Enoyl-CoA Reductase Inhibition Assay
IC50
140±n/a nM
Citation
 He, X; Alian, A; Stroud, R; Ortiz de Montellano, PR Pyrrolidine carboxamides as a novel class of inhibitors of enoyl acyl carrier protein reductase from Mycobacterium tuberculosis. J Med Chem 49:6308-23 (2006) [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:
BDBM15709
Synonyms:
1-Cyclohexyl-N-(3,5-diphenyl-4-hydroxyl)phenyl-5-oxopyrrolidine-3-carboxamide | 1-cyclohexyl-N-(4-hydroxy-3,5-diphenylphenyl)-5-oxopyrrolidine-3-carboxamide | Pyrrolidine Carboxamide Compound p64
Type:
Small organic molecule
Emp. Form.:
C29H30N2O3
Mol. Mass.:
454.5601
SMILES:
Oc1c(cc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc1-c1ccccc1)-c1ccccc1
Structure:
Search PDB for entries with ligand similarity:
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:
Search PDB for entries with ligand similarity: