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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50330019'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50330019
PNG
(1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(cycloprop...)
Show SMILES CC(=O)N1C2CCC1CN(C2)C(=O)OC1(CC1)[C@H]1COC[C@@H](CC2CC2)N1S(=O)(=O)c1ccc(Cl)cc1 |r,THB:11:9:3:5.6|
Show InChI InChI=1S/C26H34ClN3O6S/c1-17(31)29-20-6-7-21(29)14-28(13-20)25(32)36-26(10-11-26)24-16-35-15-22(12-18-2-3-18)30(24)37(33,34)23-8-4-19(27)5-9-23/h4-5,8-9,18,20-22,24H,2-3,6-7,10-16H2,1H3/t20?,21?,22-,24-/m1/s1
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Article
PubMed
n/an/a>30n/an/an/an/an/an/a



Merck Research Lab.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins

Bioorg Med Chem Lett 20: 6606-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.028
BindingDB Entry DOI: 10.7270/Q2RF5V79
More data for this
Ligand-Target Pair