Reaction Details
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3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase
Ligand
BDBM50340480
Substrate
n/a
Meas. Tech.
ChEMBL_741233 (CHEMBL1764602)
IC50
43000±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:
BDBM50340480
Synonyms:
(9aS,9bS,12S,12aS,14aS,14bR)-N,N-diethyl-12a,14b-dimethyl-3-oxo-1,2,3,4,5,6,7,9,9a,9b,10,11,12,12a,13,14,14a,14b-octadecahydroazepino[3,2,1-de]cyclopenta[i]phenanthridine-12-carboxamide | CHEMBL1762037
Type:
Small organic molecule
Emp. Form.:
C27H42N2O2
Mol. Mass.:
426.6346
SMILES:
CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN4CCCCC5=C4[C@](C)(CCC5=O)[C@H]3CC[C@]12C |r,c:18|
Structure:
