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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C19' and Ligand = 'BDBM50017338'   
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 2C19


(Homo sapiens (Human))		BDBM50017338
PNG
(CHEMBL3288027)
Show SMILES C[C@H]1CN(CCCc2ccc(cc2)-c2cccc(Oc3ncc(F)cc3C(=O)N[C@@H]3CC[C@@H](CC3)NC(=O)c3cc(C)n(C)n3)c2)C[C@@H](C)N1 |r,wU:32.37,29.30,47.52,1.0,(24.33,-19.69,;23,-18.93,;21.68,-19.7,;20.35,-18.93,;19.02,-19.7,;17.69,-18.94,;16.36,-19.72,;15.03,-18.96,;13.7,-19.73,;12.36,-18.97,;12.35,-17.43,;13.68,-16.65,;15.02,-17.41,;11.02,-16.66,;9.68,-17.45,;8.34,-16.67,;8.34,-15.13,;9.68,-14.37,;9.67,-12.82,;8.34,-12.05,;7,-12.83,;5.66,-12.05,;5.66,-10.5,;4.32,-9.74,;7,-9.74,;8.33,-10.5,;9.67,-9.73,;9.66,-8.18,;11,-10.49,;12.34,-9.72,;13.68,-10.49,;15.01,-9.72,;15.01,-8.18,;13.67,-7.4,;12.33,-8.18,;16.35,-7.4,;17.68,-8.18,;17.68,-9.72,;18.9,-7.23,;18.85,-5.7,;20.3,-5.18,;20.73,-3.71,;21.25,-6.4,;22.79,-6.35,;20.38,-7.67,;11.01,-15.12,;20.33,-17.4,;21.66,-16.63,;21.66,-15.09,;23,-17.39,)|
Show InChI InChI=1S/C39H48FN7O3/c1-25-23-47(24-26(2)42-25)18-6-7-28-10-12-29(13-11-28)30-8-5-9-34(20-30)50-39-35(21-31(40)22-41-39)37(48)43-32-14-16-33(17-15-32)44-38(49)36-19-27(3)46(4)45-36/h5,8-13,19-22,25-26,32-33,42H,6-7,14-18,23-24H2,1-4H3,(H,43,48)(H,44,49)/t25-,26+,32-,33+
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Similars
Article
PubMed
n/an/a<1.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair