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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM21711'   
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
Bile acid receptor


(Homo sapiens (Human))		BDBM21711
PNG
(Isoxazole derivative, 11b | N,N-dibenzyl-3-[(E)-2-...)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(=O)N(Cc2ccccc2)Cc2ccccc2)c(Cl)c1)-c1c(Cl)cccc1Cl |(-.47,5.13,;-.79,3.62,;.35,2.59,;-2.25,3.15,;-3.5,4.05,;-4.75,3.15,;-4.27,1.68,;-2.73,1.68,;-1.82,.44,;-.29,.6,;.61,-.65,;1.95,.12,;3.28,-.65,;3.28,-2.19,;4.61,-2.96,;5.95,-2.19,;7.28,-2.96,;7.28,-4.5,;8.61,-5.27,;9.95,-4.5,;9.95,-2.96,;8.61,-2.19,;11.28,-2.19,;11.28,-.65,;12.61,-2.96,;13.95,-2.19,;13.95,-.65,;12.62,.12,;12.62,1.66,;13.95,2.43,;15.28,1.66,;15.28,.12,;12.61,-4.5,;13.95,-5.27,;13.95,-6.81,;15.28,-7.58,;16.62,-6.81,;16.62,-5.27,;15.28,-4.5,;1.95,-2.96,;1.95,-4.5,;.61,-2.19,;-5.18,.44,;-6.65,.88,;-7,2.38,;-7.77,-.17,;-7.42,-1.67,;-5.95,-2.12,;-4.82,-1.06,;-3.35,-1.51,)|
Show InChI InChI=1S/C42H35Cl3N2O3/c1-28(2)41-35(40(46-50-41)39-36(43)17-10-18-37(39)44)27-49-34-22-21-32(38(45)24-34)20-19-29-15-9-16-33(23-29)42(48)47(25-30-11-5-3-6-12-30)26-31-13-7-4-8-14-31/h3-24,28H,25-27H2,1-2H3/b20-19+
PDB
MMDB

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Similars
Article
PubMed
n/an/an/an/a 3.51E+4n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...

Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair