Reaction Details
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3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase
Ligand
BDBM50340470
Substrate
n/a
Meas. Tech.
ChEMBL_741233 (CHEMBL1764602)
IC50
9000±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:
BDBM50340470
Synonyms:
(1S,3aS,3bS,9aR,9bS,11aS)-1-((4R,5R)-4,5-diphenyl-4,5-dihydrooxazol-2-yl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9a,9b,10,11,11a-dodecahydro-1H-cyclopenta[i]phenanthridin-7(2H)-one | CHEMBL1762027
Type:
Small organic molecule
Emp. Form.:
C33H38N2O2
Mol. Mass.:
494.667
SMILES:
C[C@]12CC[C@H]3[C@@H](CN=C4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C1=N[C@@H]([C@H](O1)c1ccccc1)c1ccccc1 |r,t:7,24|
Structure:
