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BDBM50340466 (8S,9R,10S,13R,14R,17R)-17-(3-(4-cyclohexylphenyl)prop-1-en-2-yl)-8,9,10,13,14-pentamethyl-3-methylene-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene::CHEMBL1762023

SMILES: C[C@]12CC[C@H]3[C@@H](CN=C4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1ccc(cc1)N1CCOCC1

InChI Key: InChIKey=ZCPHEEUABRESGB-DGFSMTLRSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50340466   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase


(Mycobacterium tuberculosis)		BDBM50340466
PNG
((8S,9R,10S,13R,14R,17R)-17-(3-(4-cyclohexylphenyl)...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CN=C4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1ccc(cc1)N1CCOCC1 |r,t:7|
Show InChI InChI=1S/C29H39N3O3/c1-28-12-10-24-22(18-30-26-17-21(33)9-11-29(24,26)2)23(28)7-8-25(28)27(34)31-19-3-5-20(6-4-19)32-13-15-35-16-14-32/h3-6,22-25H,7-18H2,1-2H3,(H,31,34)/t22-,23-,24-,25+,28-,29+/m0/s1
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase

Bioorg Med Chem Lett 21: 2216-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.004
BindingDB Entry DOI: 10.7270/Q2Z31ZXD
More data for this
Ligand-Target Pair