Reaction Details Report a problem with these data
Target
Enoyl-[acyl-carrier-protein] reductase [NADH]
Ligand
BDBM50295335
Substrate
n/a
Meas. Tech.
ChEMBL_1732067 (CHEMBL4147603)
IC50
600±n/a nM
Citation
 Chollet, A; Maveyraud, L; Lherbet, C; Bernardes-Génisson, V An overview on crystal structures of InhA protein: Apo-form, in complex with its natural ligands and inhibitors. Eur J Med Chem 146:318-343 (2018) [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:
BDBM50295335
Synonyms:
CHEMBL4176028
Type:
Small organic molecule
Emp. Form.:
C28H32FN3O3S
Mol. Mass.:
509.635
SMILES:
CNC(=O)CN(Cc1ccc(F)cc1)C(=O)[C@@H]1CC[C@@H](CC1)NC(=O)Cc1sc2ccccc2c1C |r,wD:19.23,16.16,(5.66,-5.72,;6.99,-4.95,;8.33,-5.71,;8.34,-7.26,;9.66,-4.94,;11,-5.71,;11.01,-7.25,;11.76,-8.58,;10.99,-9.9,;11.74,-11.23,;13.28,-11.24,;14.04,-12.58,;14.05,-9.91,;13.29,-8.59,;12.33,-4.93,;12.33,-3.39,;13.67,-5.7,;15,-4.92,;16.33,-5.7,;16.33,-7.24,;15,-8,;13.67,-7.24,;17.67,-8.01,;19,-7.24,;19.01,-5.7,;20.34,-8.02,;21.68,-7.25,;23.13,-7.77,;24.07,-6.54,;25.59,-6.41,;26.25,-5.02,;25.37,-3.76,;23.84,-3.89,;23.19,-5.28,;21.72,-5.71,;20.49,-4.77,)|
Structure:
Search PDB for entries with ligand similarity: