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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 = 'BDBM50017297'   
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))		BDBM50017297
PNG
(CHEMBL3288009)
Show SMILES Cc1cccc2nc(cn12)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(CN2CCC(CC2)N2CCCC2)cc1 |r,wU:13.14,16.21,(20.88,-1.83,;21.8,-3.06,;23.32,-2.87,;24.25,-4.11,;23.64,-5.52,;22.11,-5.7,;21.23,-6.95,;19.76,-6.49,;19.74,-4.96,;21.2,-4.46,;18.53,-7.41,;18.53,-8.95,;17.19,-6.63,;15.85,-7.41,;15.84,-8.95,;14.51,-9.72,;13.17,-8.95,;13.17,-7.41,;14.51,-6.64,;11.84,-9.72,;10.5,-8.96,;10.49,-7.41,;9.17,-9.73,;7.83,-8.97,;6.49,-9.74,;5.15,-8.97,;6.49,-11.29,;7.83,-12.06,;9.17,-11.29,;10.51,-12.06,;10.51,-13.6,;9.17,-14.37,;9.17,-15.91,;10.51,-16.69,;11.85,-15.9,;11.84,-14.36,;13.19,-16.67,;13.19,-18.21,;14.53,-18.97,;15.87,-18.2,;17.2,-18.96,;17.21,-20.5,;15.88,-21.26,;15.88,-22.79,;17.22,-23.56,;18.55,-22.79,;18.54,-21.25,;17.21,-25.09,;15.97,-25.99,;16.44,-27.46,;17.98,-27.45,;18.45,-25.99,;15.85,-16.65,;14.51,-15.89,)|
Show InChI InChI=1S/C43H48FN7O3/c1-29-6-4-9-40-48-39(28-51(29)40)42(53)47-35-16-14-34(15-17-35)46-41(52)38-25-33(44)26-45-43(38)54-37-8-5-7-32(24-37)31-12-10-30(11-13-31)27-49-22-18-36(19-23-49)50-20-2-3-21-50/h4-13,24-26,28,34-36H,2-3,14-23,27H2,1H3,(H,46,52)(H,47,53)/t34-,35+
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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