Reaction Details
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3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase
Ligand
BDBM50340467
Substrate
n/a
Meas. Tech.
ChEMBL_741233 (CHEMBL1764602)
IC50
27000±n/a nM
Citation
Thomas, ST; Yang, X; Sampson, NS Inhibition of the M. tuberculosis 3β-hydroxysteroid dehydrogenase by azasteroids. Bioorg Med Chem Lett 21:2216-9 (2011) [PubMed] Article More Info.:
Target
Name:
3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase
Synonyms:
3BHS_MYCTU
Type:
PROTEIN
Mol. Mass.:
40743.62
Organism:
Mycobacterium tuberculosis
Description:
ChEMBL_741233
Residue:
370
Sequence:
MLRRMGDASLTTELGRVLVTGGAGFVGANLVTTLLDRGHWVRSFDRAPSLLPAHPQLEVLQGDITDADVCAAAVDGIDTIFHTAAIIELMGGASVTDEYRQRSFAVNVGGTENLLHAGQRAGVQRFVYTSSNSVVMGGQNIAGGDETLPYTDRFNDLYTETKVVAERFVLAQNGVDGMLTCAIRPSGIWGNGDQTMFRKLFESVLKGHVKVLVGRKSARLDNSYVHNLIHGFILAAAHLVPDGTAPGQAYFINDAEPINMFEFARPVLEACGQRWPKMRISGPAVRWVMTGWQRLHFRFGFPAPLLEPLAVERLYLDNYFSIAKARRDLGYEPLFTTQQALTECLPYYVSLFEQMKNEARAEKTAATVKP
Inhibitor
Name:
BDBM50340467
Synonyms:
(1S,3aS,3bS,9aR,9bS,11aS)-N-(2-tert-butyl-5-(trifluoromethyl)phenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide | CHEMBL1762024
Type:
Small organic molecule
Emp. Form.:
C30H39F3N2O2
Mol. Mass.:
516.6381
SMILES:
CC(C)(C)c1ccc(cc1NC(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(F)(F)F |r,t:20|
Structure:
