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PubMed code 17292610

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
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))		BDBM21725
PNG
((1S,2R,10R,11S,14Z,15S)-14-ethylidene-2,15-dimethy...)
Show SMILES [H][C@@]12CC(=O)C(=CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |w:6.6,t:20|
Show InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1
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n/an/an/an/a 1.20E+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
Bile acid receptor


(Homo sapiens (Human))		BDBM21721
PNG
(3-[(4-{[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-ox...)
Show SMILES CC(C)(C)c1onc(c1COc1ccc(C(=O)Nc2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(-.47,5.13,;-.79,3.62,;.35,2.59,;.68,4.1,;-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,;4.61,-4.5,;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,;12.61,-2.96,;11.28,-.65,;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/C28H23Cl3N2O5/c1-28(2,3)25-19(24(33-38-25)23-20(29)8-5-9-21(23)30)14-37-17-10-11-18(22(31)13-17)26(34)32-16-7-4-6-15(12-16)27(35)36/h4-13H,14H2,1-3H3,(H,32,34)(H,35,36)
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n/an/an/an/a 1.30E+3n/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
Bile acid receptor


(Homo sapiens (Human))		BDBM21715
PNG
(3-[benzyl(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(p...)
Show SMILES CC(C)c1onc(c1COc1ccc(C(=O)N(Cc2ccccc2)c2cccc(c2)C(O)=O)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,;4.61,-4.5,;5.95,-2.19,;5.95,-.65,;7.28,.12,;7.28,1.66,;8.61,2.43,;9.95,1.66,;9.95,.12,;8.61,-.65,;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,;12.61,-2.96,;11.28,-.65,;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/C34H27Cl3N2O5/c1-20(2)32-26(31(38-44-32)30-27(35)12-7-13-28(30)36)19-43-24-14-15-25(29(37)17-24)33(40)39(18-21-8-4-3-5-9-21)23-11-6-10-22(16-23)34(41)42/h3-17,20H,18-19H2,1-2H3,(H,41,42)
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n/an/an/an/a 2.50E+3n/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
Bile acid receptor


(Homo sapiens (Human))		BDBM21719
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(n...)
Show SMILES OC(=O)c1cccc(\C=C\c2ccc(OCc3c(noc3-c3ccc4ccccc4c3)-c3c(Cl)cccc3Cl)cc2Cl)c1 |(12.61,-2.96,;11.28,-2.19,;11.28,-.65,;9.95,-2.96,;9.95,-4.5,;8.61,-5.27,;7.28,-4.5,;7.28,-2.96,;5.95,-2.19,;4.61,-2.96,;3.28,-2.19,;3.28,-.65,;1.95,.12,;.61,-.65,;-.29,.6,;-1.82,.44,;-2.73,1.68,;-4.27,1.68,;-4.75,3.15,;-3.5,4.05,;-2.25,3.15,;-.79,3.62,;-.79,5.16,;.54,5.93,;1.88,5.16,;3.21,5.93,;4.55,5.16,;4.55,3.62,;3.21,2.85,;1.88,3.62,;.54,2.85,;-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,;.61,-2.19,;1.95,-2.96,;1.95,-4.5,;8.61,-2.19,)|
Show InChI InChI=1S/C35H22Cl3NO4/c36-29-9-4-10-30(37)32(29)33-28(34(43-39-33)25-14-13-22-6-1-2-7-24(22)18-25)20-42-27-16-15-23(31(38)19-27)12-11-21-5-3-8-26(17-21)35(40)41/h1-19H,20H2,(H,40,41)/b12-11+
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n/an/an/an/a 2.22E+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
Bile acid receptor


(Homo sapiens (Human))		BDBM21722
PNG
(3-[(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(naphtha...)
Show SMILES OC(=O)c1cccc(NC(=O)c2ccc(OCc3c(noc3-c3ccc4ccccc4c3)-c3c(Cl)cccc3Cl)cc2Cl)c1 |(12.61,-2.96,;11.28,-2.19,;11.28,-.65,;9.95,-2.96,;9.95,-4.5,;8.61,-5.27,;7.28,-4.5,;7.28,-2.96,;5.95,-2.19,;4.61,-2.96,;4.61,-4.5,;3.28,-2.19,;3.28,-.65,;1.95,.12,;.61,-.65,;-.29,.6,;-1.82,.44,;-2.73,1.68,;-4.27,1.68,;-4.75,3.15,;-3.5,4.05,;-2.25,3.15,;-.79,3.62,;-.79,5.16,;.54,5.93,;1.88,5.16,;3.21,5.93,;4.55,5.16,;4.55,3.62,;3.21,2.85,;1.88,3.62,;.54,2.85,;-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,;.61,-2.19,;1.95,-2.96,;1.95,-4.5,;8.61,-2.19,)|
Show InChI InChI=1S/C34H21Cl3N2O5/c35-27-9-4-10-28(36)30(27)31-26(32(44-39-31)21-12-11-19-5-1-2-6-20(19)15-21)18-43-24-13-14-25(29(37)17-24)33(40)38-23-8-3-7-22(16-23)34(41)42/h1-17H,18H2,(H,38,40)(H,41,42)
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n/an/an/an/a 4.00E+3n/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
Bile acid receptor


(Homo sapiens (Human))		BDBM21723
PNG
(3-[(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(4-pheny...)
Show SMILES OC(=O)c1cccc(NC(=O)c2ccc(OCc3c(noc3-c3ccc(cc3)-c3ccccc3)-c3c(Cl)cccc3Cl)cc2Cl)c1 |(12.61,-2.96,;11.28,-2.19,;11.28,-.65,;9.95,-2.96,;9.95,-4.5,;8.61,-5.27,;7.28,-4.5,;7.28,-2.96,;5.95,-2.19,;4.61,-2.96,;4.61,-4.5,;3.28,-2.19,;3.28,-.65,;1.95,.12,;.61,-.65,;-.29,.6,;-1.82,.44,;-2.73,1.68,;-4.27,1.68,;-4.75,3.15,;-3.5,4.05,;-2.25,3.15,;-.79,3.62,;-.5,5.13,;.96,5.64,;2.12,4.63,;1.83,3.11,;.37,2.61,;3.58,5.13,;3.58,6.67,;4.91,7.44,;6.25,6.67,;6.25,5.13,;4.91,4.36,;-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,;.61,-2.19,;1.95,-2.96,;1.95,-4.5,;8.61,-2.19,)|
Show InChI InChI=1S/C36H23Cl3N2O5/c37-29-10-5-11-30(38)32(29)33-28(34(46-41-33)23-14-12-22(13-15-23)21-6-2-1-3-7-21)20-45-26-16-17-27(31(39)19-26)35(42)40-25-9-4-8-24(18-25)36(43)44/h1-19H,20H2,(H,40,42)(H,43,44)
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n/an/an/an/a 3.70E+3n/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
Bile acid receptor


(Homo sapiens (Human))		BDBM21674
PNG
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
Show InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
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n/an/an/an/a 2.70E+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		3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))		BDBM21710
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(p...)
Show SMILES CCCNC(=O)c1cccc(\C=C\c2ccc(OCc3c(noc3C(C)C)-c3c(Cl)cccc3Cl)cc2Cl)c1 |(16.62,-2.19,;15.28,-2.96,;13.95,-2.19,;12.61,-2.96,;11.28,-2.19,;11.28,-.65,;9.95,-2.96,;9.95,-4.5,;8.61,-5.27,;7.28,-4.5,;7.28,-2.96,;5.95,-2.19,;4.61,-2.96,;3.28,-2.19,;3.28,-.65,;1.95,.12,;.61,-.65,;-.29,.6,;-1.82,.44,;-2.73,1.68,;-4.27,1.68,;-4.75,3.15,;-3.5,4.05,;-2.25,3.15,;-.79,3.62,;-.47,5.13,;.35,2.59,;-5.18,.44,;-6.7,.62,;-7.31,2.03,;-7.63,-.62,;-7.02,-2.03,;-5.49,-2.21,;-4.57,-.98,;-3.04,-1.16,;.61,-2.19,;1.95,-2.96,;1.95,-4.5,;8.61,-2.19,)|
Show InChI InChI=1S/C31H29Cl3N2O3/c1-4-15-35-31(37)22-8-5-7-20(16-22)11-12-21-13-14-23(17-27(21)34)38-18-24-29(36-39-30(24)19(2)3)28-25(32)9-6-10-26(28)33/h5-14,16-17,19H,4,15,18H2,1-3H3,(H,35,37)/b12-11+
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n/an/an/an/a 9.00E+3n/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
Bile acid receptor


(Homo sapiens (Human))		BDBM21713
PNG
(3-[(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(propan-...)
Show SMILES CC(C)c1onc(c1COc1ccc(C(=O)N(C)c2cccc(c2)C(O)=O)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,;4.61,-4.5,;5.95,-2.19,;5.95,-.65,;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,;12.61,-2.96,;11.28,-.65,;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/C28H23Cl3N2O5/c1-15(2)26-20(25(32-38-26)24-21(29)8-5-9-22(24)30)14-37-18-10-11-19(23(31)13-18)27(34)33(3)17-7-4-6-16(12-17)28(35)36/h4-13,15H,14H2,1-3H3,(H,35,36)
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n/an/an/an/a 3.10E+3n/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
Bile acid receptor


(Homo sapiens (Human))		BDBM21714
PNG
(3-[(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(propan-...)
Show SMILES CCCN(C(=O)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1Cl)c1cccc(c1)C(O)=O |(4.61,1.66,;4.61,.12,;5.95,-.65,;5.95,-2.19,;4.61,-2.96,;4.61,-4.5,;3.28,-2.19,;3.28,-.65,;1.95,.12,;.61,-.65,;-.29,.6,;-1.82,.44,;-2.73,1.68,;-2.25,3.15,;-3.5,4.05,;-4.75,3.15,;-4.27,1.68,;-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,;-.79,3.62,;-.47,5.13,;.35,2.59,;.61,-2.19,;1.95,-2.96,;1.95,-4.5,;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,;12.61,-2.96,;11.28,-.65,)|
Show InChI InChI=1S/C30H27Cl3N2O5/c1-4-13-35(19-8-5-7-18(14-19)30(37)38)29(36)21-12-11-20(15-25(21)33)39-16-22-27(34-40-28(22)17(2)3)26-23(31)9-6-10-24(26)32/h5-12,14-15,17H,4,13,16H2,1-3H3,(H,37,38)
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n/an/an/an/a 2.10E+3n/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
Bile acid receptor


(Homo sapiens (Human))		BDBM21717
PNG
(3-[(E)-2-(4-{[5-tert-butyl-3-(2,6-dichlorophenyl)-...)
Show SMILES CC(C)(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(-.47,5.13,;-.79,3.62,;.35,2.59,;.68,4.1,;-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,;12.61,-2.96,;11.28,-.65,;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/C29H24Cl3NO4/c1-29(2,3)27-21(26(33-37-27)25-22(30)8-5-9-23(25)31)16-36-20-13-12-18(24(32)15-20)11-10-17-6-4-7-19(14-17)28(34)35/h4-15H,16H2,1-3H3,(H,34,35)/b11-10+
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n/an/an/an/a 1.30E+3n/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
Bile acid receptor


(Homo sapiens (Human))		BDBM21724
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1...)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(-5,9.13,;-4.28,7.76,;-2.74,7.7,;-5.11,6.46,;-6.65,6.36,;-7.03,4.87,;-5.73,4.05,;-4.54,5.03,;-3.21,4.26,;-1.87,5.03,;-.54,4.26,;.79,5.03,;2.13,4.26,;2.13,2.72,;3.46,1.95,;4.79,2.72,;6.13,1.95,;6.13,.41,;7.46,-.36,;8.79,.41,;8.79,1.95,;7.46,2.72,;10.13,2.72,;11.46,1.95,;10.13,4.26,;.79,1.95,;.79,.41,;-.54,2.72,;-5.63,2.51,;-4.28,1.78,;-2.97,2.59,;-4.23,.24,;-5.54,-.57,;-6.9,.16,;-6.94,1.7,;-8.3,2.43,)|
Show InChI InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
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n/an/an/an/a 70n/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		3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))		BDBM21712
PNG
(3-[(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(propan-...)
Show SMILES CC(C)c1onc(c1COc1ccc(C(=O)Nc2cccc(c2)C(O)=O)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,;4.61,-4.5,;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,;12.61,-2.96,;11.28,-.65,;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/C27H21Cl3N2O5/c1-14(2)25-19(24(32-37-25)23-20(28)7-4-8-21(23)29)13-36-17-9-10-18(22(30)12-17)26(33)31-16-6-3-5-15(11-16)27(34)35/h3-12,14H,13H2,1-2H3,(H,31,33)(H,34,35)
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n/an/an/an/a 3.00E+3n/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
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+
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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
Bile acid receptor


(Homo sapiens (Human))		BDBM21716
PNG
(3-[(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(propan-...)
Show SMILES CC(C)c1onc(c1COc1ccc(C(=O)N(CCc2ccccc2)c2cccc(c2)C(O)=O)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,;4.61,-4.5,;5.95,-2.19,;5.95,-.65,;7.28,.12,;7.28,1.66,;5.95,2.43,;5.95,3.97,;7.28,4.74,;8.61,3.97,;8.61,2.43,;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,;12.61,-2.96,;11.28,-.65,;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/C35H29Cl3N2O5/c1-21(2)33-27(32(39-45-33)31-28(36)12-7-13-29(31)37)20-44-25-14-15-26(30(38)19-25)34(41)40(17-16-22-8-4-3-5-9-22)24-11-6-10-23(18-24)35(42)43/h3-15,18-19,21H,16-17,20H2,1-2H3,(H,42,43)
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n/an/an/an/a 840n/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
Bile acid receptor


(Homo sapiens (Human))		BDBM21720
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(4...)
Show SMILES OC(=O)c1cccc(\C=C\c2ccc(OCc3c(noc3-c3ccc(cc3)-c3ccccc3)-c3c(Cl)cccc3Cl)cc2Cl)c1 |(12.61,-2.96,;11.28,-2.19,;11.28,-.65,;9.95,-2.96,;9.95,-4.5,;8.61,-5.27,;7.28,-4.5,;7.28,-2.96,;5.95,-2.19,;4.61,-2.96,;3.28,-2.19,;3.28,-.65,;1.95,.12,;.61,-.65,;-.29,.6,;-1.82,.44,;-2.73,1.68,;-4.27,1.68,;-4.75,3.15,;-3.5,4.05,;-2.25,3.15,;-.79,3.62,;-.28,5.07,;1.24,5.36,;2.24,4.19,;1.73,2.73,;.21,2.45,;3.73,4.59,;4.07,6.09,;5.54,6.54,;6.67,5.5,;6.33,3.99,;4.86,3.54,;-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,;.61,-2.19,;1.95,-2.96,;1.95,-4.5,;8.61,-2.19,)|
Show InChI InChI=1S/C37H24Cl3NO4/c38-31-10-5-11-32(39)34(31)35-30(36(45-41-35)27-16-14-25(15-17-27)24-7-2-1-3-8-24)22-44-29-19-18-26(33(40)21-29)13-12-23-6-4-9-28(20-23)37(42)43/h1-21H,22H2,(H,42,43)/b13-12+
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n/an/an/an/a 3.39E+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
Bile acid receptor


(Homo sapiens (Human))		BDBM21718
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-ph...)
Show SMILES OC(=O)c1cccc(\C=C\c2ccc(OCc3c(noc3-c3ccccc3)-c3c(Cl)cccc3Cl)cc2Cl)c1 |(12.61,-2.96,;11.28,-2.19,;11.28,-.65,;9.95,-2.96,;9.95,-4.5,;8.61,-5.27,;7.28,-4.5,;7.28,-2.96,;5.95,-2.19,;4.61,-2.96,;3.28,-2.19,;3.28,-.65,;1.95,.12,;.61,-.65,;-.29,.6,;-1.82,.44,;-2.73,1.68,;-4.27,1.68,;-4.75,3.15,;-3.5,4.05,;-2.25,3.15,;-.79,3.62,;-.79,5.16,;.54,5.93,;1.88,5.16,;1.88,3.62,;.54,2.85,;-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,;.61,-2.19,;1.95,-2.96,;1.95,-4.5,;8.61,-2.19,)|
Show InChI InChI=1S/C31H20Cl3NO4/c32-25-10-5-11-26(33)28(25)29-24(30(39-35-29)21-7-2-1-3-8-21)18-38-23-15-14-20(27(34)17-23)13-12-19-6-4-9-22(16-19)31(36)37/h1-17H,18H2,(H,36,37)/b13-12+
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n/an/an/an/a 1.58E+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
* indicates data uncertainty>20%