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BDBM50198325 CHEMBL3941014

SMILES: [H][C@@]12C[C@]1([H])C[C@@H](C2)OC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C1CC1)C(=O)NS(=O)(=O)C1CC1)Oc1ncc(OC)c2ccc(Cl)cc12)C(C)(C)C

InChI Key: InChIKey=MYTIEITWPXSRHA-IIXKIJMASA-N

Data: 1 EC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50198325   
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
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50198325
PNG
(CHEMBL3941014)
Show SMILES [H][C@@]12C[C@]1([H])C[C@@H](C2)OC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C1CC1)C(=O)NS(=O)(=O)C1CC1)Oc1ncc(OC)c2ccc(Cl)cc12)C(C)(C)C |r|
Show InChI InChI=1S/C38H48ClN5O9S/c1-37(2,3)31(41-36(48)53-23-12-20-11-21(20)13-23)34(46)44-18-24(52-33-27-14-22(39)7-10-26(27)30(51-4)17-40-33)15-29(44)32(45)42-38(16-28(38)19-5-6-19)35(47)43-54(49,50)25-8-9-25/h7,10,14,17,19-21,23-25,28-29,31H,5-6,8-9,11-13,15-16,18H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/t20-,21+,23+,24-,28+,29+,31-,38-/m1/s1
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Article
PubMed
n/an/an/an/a 2.00E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 59: 8042-60 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00821
BindingDB Entry DOI: 10.7270/Q21J9CR8
More data for this
Ligand-Target Pair