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Compile Data Set for Download or QSAR

Found 1200 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor FXR' AND taxid = 9606   
Target
(Institution)
LigandTarget
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 FXR


(Homo sapiens (human))
BDBM21725
PNG
((1S,2R,10R,11S,14Z,15S)-14-ethylidene-2,15-dimethy...)
Show SMILES CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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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>5.00E+3n/an/an/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Farnesoid X receptor


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50226465
PNG
(CHEMBL402063 | E-guggulsterone | pregna-4,17(20)-c...)
Show SMILES CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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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>5.00E+3n/an/an/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Farnesoid X receptor


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM225964
PNG
(FXR_55)
Show SMILES COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)NC2CCCCC2)c(OC)n1
Show InChI InChI=1S/C28H34F2N4O3/c1-36-24-14-13-19(28(33-24)37-2)26-32-22-15-20(29)21(30)16-23(22)34(26)25(17-9-5-3-6-10-17)27(35)31-18-11-7-4-8-12-18/h13-18,25H,3-12H2,1-2H3,(H,31,35)/t25-/m0/s1
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D3R
n/an/a 0.300n/an/an/an/an/an/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336375
PNG
((S)-1-(4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-be...)
Show SMILES OC(=O)C1(CC1)Oc1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1
Show InChI InChI=1S/C31H27ClF3N3O4/c32-19-8-6-18(7-9-19)28-36-25-15-21(33)22(34)16-26(25)38(28)27(17-4-2-1-3-5-17)29(39)37-24-11-10-20(14-23(24)35)42-31(12-13-31)30(40)41/h6-11,14-17,27H,1-5,12-13H2,(H,37,39)(H,40,41)/t27-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336376
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES OC(=O)c1cc(F)c(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1
Show InChI InChI=1S/C28H22ClF4N3O3/c29-17-8-6-15(7-9-17)26-34-22-12-18(30)19(31)13-23(22)36(26)25(14-4-2-1-3-5-14)27(37)35-24-20(32)10-16(28(38)39)11-21(24)33/h6-14,25H,1-5H2,(H,35,37)(H,38,39)/t25-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50015421
PNG
(CHEMBL3264644)
Show SMILES COc1cccc(Cn2cc(C(=O)Nc3ccc(C)c(c3)S(=O)(=O)N3CCOCC3)c(n2)-c2ccc(C)cc2)c1
Show InChI InChI=1S/C30H32N4O5S/c1-21-7-10-24(11-8-21)29-27(20-33(32-29)19-23-5-4-6-26(17-23)38-3)30(35)31-25-12-9-22(2)28(18-25)40(36,37)34-13-15-39-16-14-34/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,31,35)
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n/an/a 7.5n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM225944
PNG
(FXR_34)
Show SMILES C[C@H](CCC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C32H45NO6/c1-18(4-9-28(35)33-22-15-19(29(36)37)14-20(16-22)30(38)39)25-7-8-26-24-6-5-21-17-23(34)10-12-31(21,2)27(24)11-13-32(25,26)3/h14-16,18,21,23-27,34H,4-13,17H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)/t18-,21-,23-,24+,25-,26+,27+,31+,32-/m1/s1
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D3R
n/an/a 7.90n/an/an/an/an/an/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336377
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C29H23ClF5N3O3/c30-18-9-6-16(7-10-18)26-36-23-13-20(31)21(32)14-24(23)38(26)25(15-4-2-1-3-5-15)27(39)37-22-11-8-17(28(40)41)12-19(22)29(33,34)35/h6-15,25H,1-5H2,(H,37,39)(H,40,41)/t25-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336378
PNG
((S)-2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]...)
Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)Nc3ccc(cc3F)-c3nnn[nH]3)c2cc1F
Show InChI InChI=1S/C28H23ClF3N7O/c29-18-9-6-16(7-10-18)27-33-23-13-19(30)20(31)14-24(23)39(27)25(15-4-2-1-3-5-15)28(40)34-22-11-8-17(12-21(22)32)26-35-37-38-36-26/h6-15,25H,1-5H2,(H,34,40)(H,35,36,37,38)/t25-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM225941
PNG
(FXR_31)
Show SMILES COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)N[C@H]2CC[C@H](O)CC2)c(OC)n1
Show InChI InChI=1S/C28H34F2N4O4/c1-37-24-13-12-19(28(33-24)38-2)26-32-22-14-20(29)21(30)15-23(22)34(26)25(16-6-4-3-5-7-16)27(36)31-17-8-10-18(35)11-9-17/h12-18,25,35H,3-11H2,1-2H3,(H,31,36)/t17-,18-,25-/m0/s1
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D3R
n/an/a 8.40n/an/an/an/an/an/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336379
PNG
((S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(Cl)c1
Show InChI InChI=1S/C28H23Cl2F2N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-20(31)21(32)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-19(22)30/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1
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D3R
n/an/a 8.70n/an/an/an/an/an/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM225933
PNG
(FXR_22)
Show SMILES CO[C@@H](c1nc2cc(F)c(F)cc2n1[C@@H](C1CCCCC1)C(=O)NC1CCCCC1)c1ccccc1
Show InChI InChI=1S/C29H35F2N3O2/c1-36-27(20-13-7-3-8-14-20)28-33-24-17-22(30)23(31)18-25(24)34(28)26(19-11-5-2-6-12-19)29(35)32-21-15-9-4-10-16-21/h3,7-8,13-14,17-19,21,26-27H,2,4-6,9-12,15-16H2,1H3,(H,32,35)/t26-,27+/m0/s1
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D3R
n/an/a 8.90n/an/an/an/an/an/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336379
PNG
((S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(Cl)c1
Show InChI InChI=1S/C28H23Cl2F2N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-20(31)21(32)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-19(22)30/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM225966
PNG
(FXR_57)
Show SMILES COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)NC2CCCC2)c(OC)n1
Show InChI InChI=1S/C27H32F2N4O3/c1-35-23-13-12-18(27(32-23)36-2)25-31-21-14-19(28)20(29)15-22(21)33(25)24(16-8-4-3-5-9-16)26(34)30-17-10-6-7-11-17/h12-17,24H,3-11H2,1-2H3,(H,30,34)/t24-/m0/s1
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D3R
n/an/a 9.10n/an/an/an/an/an/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM225925
PNG
(FXR_14)
Show SMILES COc1ccc(-c2nc3ccccc3n2[C@@H](C2CCCCC2)C(=O)Nc2c(C)cccc2C)c(OC)c1
Show InChI InChI=1S/C31H35N3O3/c1-20-11-10-12-21(2)28(20)33-31(35)29(22-13-6-5-7-14-22)34-26-16-9-8-15-25(26)32-30(34)24-18-17-23(36-3)19-27(24)37-4/h8-12,15-19,22,29H,5-7,13-14H2,1-4H3,(H,33,35)/t29-/m0/s1
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D3R
n/an/a 9.60n/an/an/an/an/an/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50015403
PNG
(CHEMBL3264636)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1)-c1cccc(Cl)c1
Show InChI InChI=1S/C28H27ClN4O4S/c1-19-6-9-21(10-7-19)27-25(18-33(31-27)24-5-3-4-22(29)16-24)28(34)30-23-11-8-20(2)26(17-23)38(35,36)32-12-14-37-15-13-32/h3-11,16-18H,12-15H2,1-2H3,(H,30,34)
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n/an/a 10n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336381
PNG
((S)-4-(2-(2-(4-chlorophenyl)-1H-benzo[d]imidazol-1...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3ccccc23)-c2ccc(Cl)cc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C29H25ClF3N3O3/c30-20-13-10-18(11-14-20)26-34-23-8-4-5-9-24(23)36(26)25(17-6-2-1-3-7-17)27(37)35-22-15-12-19(28(38)39)16-21(22)29(31,32)33/h4-5,8-17,25H,1-3,6-7H2,(H,35,37)(H,38,39)/t25-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336380
PNG
((S)-2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]...)
Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)NC3CCCCC3)c2cc1F
Show InChI InChI=1S/C27H30ClF2N3O/c28-19-13-11-18(12-14-19)26-32-23-15-21(29)22(30)16-24(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 10n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50015419
PNG
(CHEMBL3264642)
Show SMILES Cc1ccc(cc1)-c1nn(Cc2ccc3ccccc3c2)cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H32N4O4S/c1-23-7-11-27(12-8-23)32-30(22-36(35-32)21-25-10-13-26-5-3-4-6-28(26)19-25)33(38)34-29-14-9-24(2)31(20-29)42(39,40)37-15-17-41-18-16-37/h3-14,19-20,22H,15-18,21H2,1-2H3,(H,34,38)
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n/an/a 10n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(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
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


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336382
PNG
((S)-3-(4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-be...)
Show SMILES OC(=O)CCc1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1
Show InChI InChI=1S/C30H27ClF3N3O3/c31-20-10-8-19(9-11-20)29-35-25-15-21(32)22(33)16-26(25)37(29)28(18-4-2-1-3-5-18)30(40)36-24-12-6-17(14-23(24)34)7-13-27(38)39/h6,8-12,14-16,18,28H,1-5,7,13H2,(H,36,40)(H,38,39)/t28-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(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
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 Ltd

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM225931
PNG
(FXR_20)
Show SMILES Cc1cc(Cl)ccc1OCc1nc2ccc(F)cc2n1[C@@H](C1CCCCC1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C29H35ClFN3O2/c1-19-16-21(30)12-15-26(19)36-18-27-33-24-14-13-22(31)17-25(24)34(27)28(20-8-4-2-5-9-20)29(35)32-23-10-6-3-7-11-23/h12-17,20,23,28H,2-11,18H2,1H3,(H,32,35)/t28-/m0/s1
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D3R
n/an/a 13.5n/an/an/an/an/an/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50015405
PNG
(CHEMBL3264637)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C28H26Cl2N4O4S/c1-18-3-6-20(7-4-18)27-23(17-34(32-27)25-10-8-21(29)15-24(25)30)28(35)31-22-9-5-19(2)26(16-22)39(36,37)33-11-13-38-14-12-33/h3-10,15-17H,11-14H2,1-2H3,(H,31,35)
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n/an/a 14n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50236238
PNG
((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50015414
PNG
(CHEMBL3264639)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1)-c1nc2ccccc2s1
Show InChI InChI=1S/C29H27N5O4S2/c1-19-7-10-21(11-8-19)27-23(18-34(32-27)29-31-24-5-3-4-6-25(24)39-29)28(35)30-22-12-9-20(2)26(17-22)40(36,37)33-13-15-38-16-14-33/h3-12,17-18H,13-16H2,1-2H3,(H,30,35)
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n/an/a 18n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50015382
PNG
(CHEMBL3264645)
Show SMILES Cc1ccc(cc1)-c1nn(Cc2cccc(c2)C(F)(F)F)cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C30H29F3N4O4S/c1-20-6-9-23(10-7-20)28-26(19-36(35-28)18-22-4-3-5-24(16-22)30(31,32)33)29(38)34-25-11-8-21(2)27(17-25)42(39,40)37-12-14-41-15-13-37/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,34,38)
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n/an/a 18n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336383
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES Cc1cc(ccc1NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C29H26ClF2N3O3/c1-16-13-19(29(37)38)9-12-23(16)34-28(36)26(17-5-3-2-4-6-17)35-25-15-22(32)21(31)14-24(25)33-27(35)18-7-10-20(30)11-8-18/h7-15,17,26H,2-6H2,1H3,(H,34,36)(H,37,38)/t26-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(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
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/a 20n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM225935
PNG
(FXR_24)
Show SMILES Fc1ccccc1NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H23ClF3N3O/c28-18-12-10-17(11-13-18)26-32-23-14-20(30)21(31)15-24(23)34(26)25(16-6-2-1-3-7-16)27(35)33-22-9-5-4-8-19(22)29/h4-5,8-16,25H,1-3,6-7H2,(H,33,35)/t25-/m0/s1
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D3R
n/an/a 20.5n/an/an/an/an/an/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM28538
PNG
(Azepino[4,5-b]indole, 6i | FXR_5 | ethyl 3-[(3,4-d...)
Show SMILES CCOC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C24H22F2N2O3/c1-4-31-23(30)16-12-28(22(29)14-9-10-17(25)18(26)11-14)13-24(2,3)20-15-7-5-6-8-19(15)27-21(16)20/h5-12,27H,4,13H2,1-3H3
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n/an/a 21n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM225938
PNG
(FXR_28)
Show SMILES OC(=O)c1ccc(OC[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1
Show InChI InChI=1S/C28H24ClF3N2O3/c29-19-9-6-17(7-10-19)27-33-23-13-20(30)21(31)14-24(23)34(27)25(16-4-2-1-3-5-16)15-37-26-11-8-18(28(35)36)12-22(26)32/h6-14,16,25H,1-5,15H2,(H,35,36)/t25-/m1/s1
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D3R
n/an/a 21n/an/an/an/an/an/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM225969
PNG
(FXR_61)
Show SMILES Cc1cc(ccc1OC[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C29H27ClF2N2O3/c1-17-13-20(29(35)36)9-12-27(17)37-16-26(18-5-3-2-4-6-18)34-25-15-23(32)22(31)14-24(25)33-28(34)19-7-10-21(30)11-8-19/h7-15,18,26H,2-6,16H2,1H3,(H,35,36)/t26-/m1/s1
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D3R
n/an/a 22.5n/an/an/an/an/an/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM225979
PNG
(FXR_72)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1
Show InChI InChI=1S/C29H25ClF3N3O3/c30-19-10-7-17(8-11-19)27-34-24-14-20(31)21(32)15-25(24)36(27)26(16-5-3-1-2-4-6-16)28(37)35-23-12-9-18(29(38)39)13-22(23)33/h7-16,26H,1-6H2,(H,35,37)(H,38,39)/t26-/m0/s1
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D3R
n/an/a 23.5n/an/an/an/an/an/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50015412
PNG
(CHEMBL3264638)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C29H27F3N4O4S/c1-19-6-9-21(10-7-19)27-25(18-36(34-27)24-5-3-4-22(16-24)29(30,31)32)28(37)33-23-11-8-20(2)26(17-23)41(38,39)35-12-14-40-15-13-35/h3-11,16-18H,12-15H2,1-2H3,(H,33,37)
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n/an/a 24n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50015402
PNG
(CHEMBL3264635)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C28H27FN4O4S/c1-19-3-6-21(7-4-19)27-25(18-33(31-27)24-11-8-22(29)9-12-24)28(34)30-23-10-5-20(2)26(17-23)38(35,36)32-13-15-37-16-14-32/h3-12,17-18H,13-16H2,1-2H3,(H,30,34)
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n/an/a 24n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM225924
PNG
(FXR_13)
Show SMILES O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(nc2ccccc12)-c1ccc(cc1)C(=O)c1ccccc1
Show InChI InChI=1S/C34H37N3O2/c38-32(25-14-6-2-7-15-25)26-20-22-27(23-21-26)33-36-29-18-10-11-19-30(29)37(33)31(24-12-4-1-5-13-24)34(39)35-28-16-8-3-9-17-28/h2,6-7,10-11,14-15,18-24,28,31H,1,3-5,8-9,12-13,16-17H2,(H,35,39)/t31-/m0/s1
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D3R
n/an/a 24.4n/an/an/an/an/an/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM225968
PNG
(FXR_60)
Show SMILES OC(=O)c1ccc(OC[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(Cl)c1
Show InChI InChI=1S/C28H24Cl2F2N2O3/c29-19-9-6-17(7-10-19)27-33-23-13-21(31)22(32)14-24(23)34(27)25(16-4-2-1-3-5-16)15-37-26-11-8-18(28(35)36)12-20(26)30/h6-14,16,25H,1-5,15H2,(H,35,36)/t25-/m1/s1
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D3R
n/an/a 27n/an/an/an/an/an/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM225985
PNG
(FXR_78)
Show SMILES OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)S(=O)(=O)c3c(Cl)cccc3Cl)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C26H21BrCl2N2O5S/c27-18-8-9-22-19(14-18)26(25(34)31(22)15-16-4-6-17(7-5-16)24(32)33)10-12-30(13-11-26)37(35,36)23-20(28)2-1-3-21(23)29/h1-9,14H,10-13,15H2,(H,32,33)
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D3R
n/an/a 28.3n/an/an/an/an/an/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50015388
PNG
(CHEMBL3264651)
Show SMILES COc1cccc(Cn2cc(C(=O)Nc3ccc(C)c(c3)S(=O)(=O)N3CCOCC3)c(n2)-c2ccc(cc2)C(F)(F)F)c1
Show InChI InChI=1S/C30H29F3N4O5S/c1-20-6-11-24(17-27(20)43(39,40)37-12-14-42-15-13-37)34-29(38)26-19-36(18-21-4-3-5-25(16-21)41-2)35-28(26)22-7-9-23(10-8-22)30(31,32)33/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,34,38)
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n/an/a 31n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336387
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1
Show InChI InChI=1S/C28H23ClF3N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-19(30)20(31)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-21(22)32/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1
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D3R
n/an/a 35.7n/an/an/an/an/an/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336387
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1
Show InChI InChI=1S/C28H23ClF3N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-19(30)20(31)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-21(22)32/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM225939
PNG
(FXR_29)
Show SMILES OC(=O)c1ccc(OC[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C28H25ClF2N2O3/c29-20-10-6-18(7-11-20)27-32-24-14-22(30)23(31)15-25(24)33(27)26(17-4-2-1-3-5-17)16-36-21-12-8-19(9-13-21)28(34)35/h6-15,17,26H,1-5,16H2,(H,34,35)/t26-/m1/s1
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D3R
n/an/a 39n/an/an/an/an/an/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336392
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5-fluoro-1H-benzo[d]i...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)ccc23)-c2ccc(Cl)cc2)c(F)c1
Show InChI InChI=1S/C28H24ClF2N3O3/c29-19-9-6-17(7-10-19)26-32-23-15-20(30)11-13-24(23)34(26)25(16-4-2-1-3-5-16)27(35)33-22-12-8-18(28(36)37)14-21(22)31/h6-16,25H,1-5H2,(H,33,35)(H,36,37)/t25-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336384
PNG
(CHEMBL1668239 | trans-(S)-2-(2-(4-chlorophenyl)-5,...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H30ClF2N3O2/c28-18-8-6-17(7-9-18)26-32-23-14-21(29)22(30)15-24(23)33(26)25(16-4-2-1-3-5-16)27(35)31-19-10-12-20(34)13-11-19/h6-9,14-16,19-20,25,34H,1-5,10-13H2,(H,31,35)/t19-,20-,25-/m0/s1
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n/an/a 41n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50015386
PNG
(CHEMBL3264649)
Show SMILES COc1cccc(Cn2cc(C(=O)Nc3ccc(C)c(c3)S(=O)(=O)N3CCOCC3)c(n2)-c2cccc(OC)c2)c1
Show InChI InChI=1S/C30H32N4O6S/c1-21-10-11-24(18-28(21)41(36,37)34-12-14-40-15-13-34)31-30(35)27-20-33(19-22-6-4-8-25(16-22)38-2)32-29(27)23-7-5-9-26(17-23)39-3/h4-11,16-18,20H,12-15,19H2,1-3H3,(H,31,35)
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n/an/a 43n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM225943
PNG
(FXR_33)
Show SMILES CC(C)c1onc(c1COc1ccc(c(C)c1)-c1ccc2c(cn(C)c2c1)C(O)=O)-c1c(Cl)c[n+]([O-])cc1Cl
Show InChI InChI=1S/C29H25Cl2N3O5/c1-15(2)28-22(27(32-39-28)26-23(30)12-34(37)13-24(26)31)14-38-18-6-8-19(16(3)9-18)17-5-7-20-21(29(35)36)11-33(4)25(20)10-17/h5-13,15H,14H2,1-4H3,(H,35,36)
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D3R
n/an/a 45n/an/an/an/an/an/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM225952
PNG
(FXR_42)
Show SMILES COc1ccc(-c2nc3ccccc3n2[C@@H](C2CCC(F)(F)CC2)C(=O)NC2CCCCC2)c(OC)c1
Show InChI InChI=1S/C29H35F2N3O3/c1-36-21-12-13-22(25(18-21)37-2)27-33-23-10-6-7-11-24(23)34(27)26(19-14-16-29(30,31)17-15-19)28(35)32-20-8-4-3-5-9-20/h6-7,10-13,18-20,26H,3-5,8-9,14-17H2,1-2H3,(H,32,35)/t26-/m0/s1
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D3R
n/an/a 45n/an/an/an/an/an/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM30337
PNG
(3-aryl isoxazole analog, 7b)
Show SMILES CC(Cl)c1onc(c1COc1ccc(c(C)c1)-c1ccc2c(cn(C)c2c1)C(O)=O)-c1c(Cl)c[n+]([O-])cc1Cl
Show InChI InChI=1S/C28H22Cl3N3O5/c1-14-8-17(5-7-18(14)16-4-6-19-20(28(35)36)10-33(3)24(19)9-16)38-13-21-26(32-39-27(21)15(2)29)25-22(30)11-34(37)12-23(25)31/h4-12,15H,13H2,1-3H3,(H,35,36)
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n/an/a 45n/a 102n/an/a8.022



Roche R&D Center(China) Ltd



Assay Description
Binding affinity (IC50) was evaluated using scintillation proximity assay with radiolabeled ligand and biotinylated receptor. Because the scintillant...


Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50015401
PNG
(CHEMBL1367639)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1)-c1ccccc1
Show InChI InChI=1S/C28H28N4O4S/c1-20-8-11-22(12-9-20)27-25(19-32(30-27)24-6-4-3-5-7-24)28(33)29-23-13-10-21(2)26(18-23)37(34,35)31-14-16-36-17-15-31/h3-13,18-19H,14-17H2,1-2H3,(H,29,33)
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n/an/a 47n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
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