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Target
Steroid C26-monooxygenase
Ligand
BDBM29342
Substrate
n/a
Meas. Tech.
ChEMBL_700242 (CHEMBL1647343)
Kd
1680±n/a nM
Citation
 Ouellet, H; Kells, PM; Ortiz de Montellano, PR; Podust, LM Reverse type I inhibitor of Mycobacterium tuberculosis CYP125A1. Bioorg Med Chem Lett 21:332-7 (2011) [PubMed]  Article 
Target
Name:
Steroid C26-monooxygenase
Synonyms:
CP125_MYCTO | Cholest-4-en-3-one 26-monooxygenase | Cytochrome P450 125 (CYP125) | Steroid C26-monooxygenase | cyp125 | cyp125A1
Type:
Enzyme
Mol. Mass.:
48425.01
Organism:
Mycobacterium tuberculosis
Description:
P9WPP0
Residue:
433
Sequence:
MSWNHQSVEIAVRRTTVPSPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYTGRCPVAH
  
Inhibitor
Name:
BDBM29342
Synonyms:
ChemDiv C155-0123, 9
Type:
Small organic molecule
Emp. Form.:
C24H28N4O2
Mol. Mass.:
404.5047
SMILES:
CC1CCC(CC1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1 |(6.19,11.83,;4.86,11.06,;3.53,11.83,;2.19,11.06,;2.19,9.52,;3.53,8.75,;4.86,9.52,;.86,8.75,;-.47,9.52,;.86,7.21,;-.47,6.44,;-1.81,7.21,;-3.14,6.44,;-3.62,4.98,;-5.16,4.98,;-5.63,6.44,;-7.04,7.07,;-7.2,8.6,;-5.96,9.5,;-4.55,8.88,;-4.39,7.35,;-.47,4.9,;.86,4.13,;-1.81,4.13,;-1.81,2.59,;-3.14,1.82,;-3.14,.28,;-1.81,-.49,;-.47,.28,;-.47,1.82,)|
Structure:
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