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PubMed code 21134747

Compile data set for download or QSAR
Found 18 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))
BDBM50334234
PNG
((S)-2-(6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-ben...)
Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)NC3CCCCC3)c2cc1Cl |r|
Show InChI InChI=1S/C27H30Cl2FN3O/c28-19-13-11-18(12-14-19)26-32-23-16-22(30)21(29)15-24(23)33(26)25(17-7-3-1-4-8-17)27(34)31-20-9-5-2-6-10-20/h11-17,20,25H,1-10H2,(H,31,34)/t25-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 191-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.039
BindingDB Entry DOI: 10.7270/Q2XP757R
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50334233
PNG
(2-(2-(4-chlorophenyl)-1H-benzo[d]imidazol-1-yl)-N,...)
Show SMILES Clc1ccc(cc1)-c1nc2ccccc2n1C(C1CCCCC1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C27H32ClN3O/c28-21-17-15-20(16-18-21)26-30-23-13-7-8-14-24(23)31(26)25(19-9-3-1-4-10-19)27(32)29-22-11-5-2-6-12-22/h7-8,13-19,22,25H,1-6,9-12H2,(H,29,32)
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n/an/a 70n/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 191-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.039
BindingDB Entry DOI: 10.7270/Q2XP757R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM50334242
PNG
(2-(2-(4-chlorophenyl)-1H-benzo[d]imidazol-1-yl)-2-...)
Show SMILES Clc1ccc(cc1)-c1nc2ccccc2n1C(C1CCCCC1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C27H26ClN3O/c28-21-17-15-20(16-18-21)26-30-23-13-7-8-14-24(23)31(26)25(19-9-3-1-4-10-19)27(32)29-22-11-5-2-6-12-22/h2,5-8,11-19,25H,1,3-4,9-10H2,(H,29,32)
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n/an/a 150n/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 191-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.039
BindingDB Entry DOI: 10.7270/Q2XP757R
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50334238
PNG
(2-(2-(4-chlorophenyl)-6-methoxy-1H-benzo[d]imidazo...)
Show SMILES COc1ccc2nc(-c3ccc(Cl)cc3)n(C(C3CCCCC3)C(=O)NC3CCCCC3)c2c1
Show InChI InChI=1S/C28H34ClN3O2/c1-34-23-16-17-24-25(18-23)32(27(31-24)20-12-14-21(29)15-13-20)26(19-8-4-2-5-9-19)28(33)30-22-10-6-3-7-11-22/h12-19,22,26H,2-11H2,1H3,(H,30,33)
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n/an/a 450n/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 191-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.039
BindingDB Entry DOI: 10.7270/Q2XP757R
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50334246
PNG
(2-(2-(4-chlorophenyl)-1H-benzo[d]imidazol-1-yl)-N-...)
Show SMILES CCC(C)CC(C(=O)NC1CCCCC1)n1c(nc2ccccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H32ClN3O/c1-3-18(2)17-24(26(31)28-21-9-5-4-6-10-21)30-23-12-8-7-11-22(23)29-25(30)19-13-15-20(27)16-14-19/h7-8,11-16,18,21,24H,3-6,9-10,17H2,1-2H3,(H,28,31)
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n/an/a 910n/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 191-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.039
BindingDB Entry DOI: 10.7270/Q2XP757R
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50334232
PNG
(2-(2-(4-cyanophenyl)-1H-benzo[d]imidazol-1-yl)-N,2...)
Show SMILES O=C(NC1CCCCC1)C(C1CCCCC1)n1c(nc2ccccc12)-c1ccc(cc1)C#N
Show InChI InChI=1S/C28H32N4O/c29-19-20-15-17-22(18-16-20)27-31-24-13-7-8-14-25(24)32(27)26(21-9-3-1-4-10-21)28(33)30-23-11-5-2-6-12-23/h7-8,13-18,21,23,26H,1-6,9-12H2,(H,30,33)
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n/an/a 1.25E+3n/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 191-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.039
BindingDB Entry DOI: 10.7270/Q2XP757R
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50334241
PNG
(2-(2-(4-chlorophenyl)-1H-benzo[d]imidazol-1-yl)-2-...)
Show SMILES FC1(F)CCC(CC1)NC(=O)C(C1CCCCC1)n1c(nc2ccccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H30ClF2N3O/c28-20-12-10-19(11-13-20)25-32-22-8-4-5-9-23(22)33(25)24(18-6-2-1-3-7-18)26(34)31-21-14-16-27(29,30)17-15-21/h4-5,8-13,18,21,24H,1-3,6-7,14-17H2,(H,31,34)
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n/an/a 2.72E+3n/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 191-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.039
BindingDB Entry DOI: 10.7270/Q2XP757R
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50334240
PNG
(2-(2-(4-chlorophenyl)-1H-benzo[d]imidazol-1-yl)-2-...)
Show SMILES Clc1ccc(cc1)-c1nc2ccccc2n1C(C1CCCCC1)C(=O)NC1CC1
Show InChI InChI=1S/C24H26ClN3O/c25-18-12-10-17(11-13-18)23-27-20-8-4-5-9-21(20)28(23)22(16-6-2-1-3-7-16)24(29)26-19-14-15-19/h4-5,8-13,16,19,22H,1-3,6-7,14-15H2,(H,26,29)
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n/an/a 3.61E+3n/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 191-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.039
BindingDB Entry DOI: 10.7270/Q2XP757R
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50334239
PNG
(2-(2-(4-chlorophenyl)-1H-benzo[d]imidazol-1-yl)-2-...)
Show SMILES Clc1ccc(cc1)-c1nc2ccccc2n1C(C1CCCCC1)C(=O)NC1CCOCC1
Show InChI InChI=1S/C26H30ClN3O2/c27-20-12-10-19(11-13-20)25-29-22-8-4-5-9-23(22)30(25)24(18-6-2-1-3-7-18)26(31)28-21-14-16-32-17-15-21/h4-5,8-13,18,21,24H,1-3,6-7,14-17H2,(H,28,31)
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n/an/a 3.71E+3n/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 191-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.039
BindingDB Entry DOI: 10.7270/Q2XP757R
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50334245
PNG
(2-(2-(4-chlorophenyl)-1H-benzo[d]imidazol-1-yl)-N-...)
Show SMILES Clc1ccc(cc1)-c1nc2ccccc2n1C(C1CCOCC1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C26H30ClN3O2/c27-20-12-10-19(11-13-20)25-29-22-8-4-5-9-23(22)30(25)24(18-14-16-32-17-15-18)26(31)28-21-6-2-1-3-7-21/h4-5,8-13,18,21,24H,1-3,6-7,14-17H2,(H,28,31)
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n/an/a 3.80E+3n/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 191-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.039
BindingDB Entry DOI: 10.7270/Q2XP757R
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50334237
PNG
(2-(2-(4-chlorophenyl)-6-(dimethylamino)-1H-benzo[d...)
Show SMILES CN(C)c1ccc2nc(-c3ccc(Cl)cc3)n(C(C3CCCCC3)C(=O)NC3CCCCC3)c2c1
Show InChI InChI=1S/C29H37ClN4O/c1-33(2)24-17-18-25-26(19-24)34(28(32-25)21-13-15-22(30)16-14-21)27(20-9-5-3-6-10-20)29(35)31-23-11-7-4-8-12-23/h13-20,23,27H,3-12H2,1-2H3,(H,31,35)
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n/an/a 5.17E+3n/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 191-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.039
BindingDB Entry DOI: 10.7270/Q2XP757R
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50334236
PNG
(2-(4-chlorophenyl)-1-(1-cyclohexyl-2-(cyclohexylam...)
Show SMILES OC(=O)c1ccc2nc(-c3ccc(Cl)cc3)n(C(C3CCCCC3)C(=O)NC3CCCCC3)c2c1
Show InChI InChI=1S/C28H32ClN3O3/c29-21-14-11-19(12-15-21)26-31-23-16-13-20(28(34)35)17-24(23)32(26)25(18-7-3-1-4-8-18)27(33)30-22-9-5-2-6-10-22/h11-18,22,25H,1-10H2,(H,30,33)(H,34,35)
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n/an/a 5.72E+3n/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 191-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.039
BindingDB Entry DOI: 10.7270/Q2XP757R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM50334235
PNG
(2-(2-(4-chlorophenyl)-6-(hydroxymethyl)-1H-benzo[d...)
Show SMILES OCc1ccc2nc(-c3ccc(Cl)cc3)n(C(C3CCCCC3)C(=O)NC3CCCCC3)c2c1
Show InChI InChI=1S/C28H34ClN3O2/c29-22-14-12-21(13-15-22)27-31-24-16-11-19(18-33)17-25(24)32(27)26(20-7-3-1-4-8-20)28(34)30-23-9-5-2-6-10-23/h11-17,20,23,26,33H,1-10,18H2,(H,30,34)
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n/an/a 6.19E+3n/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 191-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.039
BindingDB Entry DOI: 10.7270/Q2XP757R
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50334231
PNG
(CHEMBL1642348 | N,2-dicyclohexyl-2-(2-(4-(methylsu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1nc2ccccc2n1C(C1CCCCC1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C28H35N3O3S/c1-35(33,34)23-18-16-21(17-19-23)27-30-24-14-8-9-15-25(24)31(27)26(20-10-4-2-5-11-20)28(32)29-22-12-6-3-7-13-22/h8-9,14-20,22,26H,2-7,10-13H2,1H3,(H,29,32)
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n/an/a 1.24E+4n/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 191-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.039
BindingDB Entry DOI: 10.7270/Q2XP757R
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50334244
PNG
(2-(4-acetylpiperidin-1-yl)-2-(2-(4-chlorophenyl)-1...)
Show SMILES CC(=O)C1CCN(CC1)C(C(=O)NC1CCCCC1)n1c(nc2ccccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H33ClN4O2/c1-19(34)20-15-17-32(18-16-20)28(27(35)30-23-7-3-2-4-8-23)33-25-10-6-5-9-24(25)31-26(33)21-11-13-22(29)14-12-21/h5-6,9-14,20,23,28H,2-4,7-8,15-18H2,1H3,(H,30,35)
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n/an/a 1.48E+4n/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 191-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.039
BindingDB Entry DOI: 10.7270/Q2XP757R
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50334243
PNG
(2-(2-(4-chlorophenyl)-1H-benzo[d]imidazol-1-yl)-N-...)
Show SMILES Clc1ccc(cc1)-c1nc2ccccc2n1C(C(=O)NC1CCCCC1)c1ccncc1
Show InChI InChI=1S/C26H25ClN4O/c27-20-12-10-19(11-13-20)25-30-22-8-4-5-9-23(22)31(25)24(18-14-16-28-17-15-18)26(32)29-21-6-2-1-3-7-21/h4-5,8-17,21,24H,1-3,6-7H2,(H,29,32)
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n/an/a 2.51E+4n/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 191-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.039
BindingDB Entry DOI: 10.7270/Q2XP757R
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50334230
PNG
(CHEMBL1642349 | N,2-dicyclohexyl-2-(2-(pyridin-4-y...)
Show SMILES O=C(NC1CCCCC1)C(C1CCCCC1)n1c(nc2ccccc12)-c1ccncc1
Show InChI InChI=1S/C26H32N4O/c31-26(28-21-11-5-2-6-12-21)24(19-9-3-1-4-10-19)30-23-14-8-7-13-22(23)29-25(30)20-15-17-27-18-16-20/h7-8,13-19,21,24H,1-6,9-12H2,(H,28,31)
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n/an/a 3.04E+4n/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 191-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.039
BindingDB Entry DOI: 10.7270/Q2XP757R
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50334234
PNG
((S)-2-(6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-ben...)
Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)NC3CCCCC3)c2cc1Cl |r|
Show InChI InChI=1S/C27H30Cl2FN3O/c28-19-13-11-18(12-14-19)26-32-23-16-22(30)21(29)15-24(23)33(26)25(17-7-3-1-4-8-17)27(34)31-20-9-5-2-6-10-20/h11-17,20,25H,1-10H2,(H,31,34)/t25-/m0/s1
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n/an/an/an/a 141n/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in cells assessed as transactivation by luciferase transcriptional reporter gene assay


Bioorg Med Chem Lett 21: 191-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.039
BindingDB Entry DOI: 10.7270/Q2XP757R
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%