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Compile Data Set for Download or QSAR

Found 1094 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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
BDBM28538
PNG
(Azepino[4,5-b]indole, 6i | ethyl 3-[(3,4-difluorop...)
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))
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))
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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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))
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
Farnesoid X-Activated Receptor


(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
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50015417
PNG
(CHEMBL3264640)
Show SMILES CC(C)n1cc(C(=O)Nc2ccc(C)c(c2)S(=O)(=O)N2CCOCC2)c(n1)-c1ccc(C)cc1
Show InChI InChI=1S/C25H30N4O4S/c1-17(2)29-16-22(24(27-29)20-8-5-18(3)6-9-20)25(30)26-21-10-7-19(4)23(15-21)34(31,32)28-11-13-33-14-12-28/h5-10,15-17H,11-14H2,1-4H3,(H,26,30)
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n/an/a 49n/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))
BDBM50336386
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)cc1
Show InChI InChI=1S/C28H24ClF2N3O3/c29-19-10-6-17(7-11-19)26-33-23-14-21(30)22(31)15-24(23)34(26)25(16-4-2-1-3-5-16)27(35)32-20-12-8-18(9-13-20)28(36)37/h6-16,25H,1-5H2,(H,32,35)(H,36,37)/t25-/m0/s1
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n/an/a 50n/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))
BDBM50015418
PNG
(CHEMBL3264641)
Show SMILES CCCCn1cc(C(=O)Nc2ccc(C)c(c2)S(=O)(=O)N2CCOCC2)c(n1)-c1ccc(C)cc1
Show InChI InChI=1S/C26H32N4O4S/c1-4-5-12-29-18-23(25(28-29)21-9-6-19(2)7-10-21)26(31)27-22-11-8-20(3)24(17-22)35(32,33)30-13-15-34-16-14-30/h6-11,17-18H,4-5,12-16H2,1-3H3,(H,27,31)
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n/an/a 53n/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))
BDBM50336393
PNG
(CHEMBL1668247 | rac-3-(4-(2-(2-(4-chlorophenyl)-5,...)
Show SMILES OC(=O)CCc1ccc(NC(=O)C(C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C30H28ClF2N3O3/c31-21-11-9-20(10-12-21)29-35-25-16-23(32)24(33)17-26(25)36(29)28(19-4-2-1-3-5-19)30(39)34-22-13-6-18(7-14-22)8-15-27(37)38/h6-7,9-14,16-17,19,28H,1-5,8,15H2,(H,34,39)(H,37,38)
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n/an/a 60n/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
Farnesoid X-Activated 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
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 64n/a 900n/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
3D
3D Structure (crystal)
Bile acid receptor FXR


(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


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


(Homo sapiens (human))
BDBM50015420
PNG
(CHEMBL3264643)
Show SMILES Cc1ccc(cc1)-c1nn(CC2CC2)cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C26H30N4O4S/c1-18-3-8-21(9-4-18)25-23(17-29(28-25)16-20-6-7-20)26(31)27-22-10-5-19(2)24(15-22)35(32,33)30-11-13-34-14-12-30/h3-5,8-10,15,17,20H,6-7,11-14,16H2,1-2H3,(H,27,31)
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n/an/a 77n/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))
BDBM50015387
PNG
(CHEMBL3264650)
Show SMILES CC(C)n1cc(C(=O)Nc2ccc(C)c(c2)S(=O)(=O)N2CCOCC2)c(n1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C25H27F3N4O4S/c1-16(2)32-15-21(23(30-32)18-5-7-19(8-6-18)25(26,27)28)24(33)29-20-9-4-17(3)22(14-20)37(34,35)31-10-12-36-13-11-31/h4-9,14-16H,10-13H2,1-3H3,(H,29,33)
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n/an/a 78n/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))
BDBM50336394
PNG
(CHEMBL1668253 | rac-2-(2-(2-(4-chlorophenyl)-5,6-d...)
Show SMILES Cc1nc(NC(=O)C(C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)sc1C(O)=O
Show InChI InChI=1S/C26H23ClF2N4O3S/c1-13-22(25(35)36)37-26(30-13)32-24(34)21(14-5-3-2-4-6-14)33-20-12-18(29)17(28)11-19(20)31-23(33)15-7-9-16(27)10-8-15/h7-12,14,21H,2-6H2,1H3,(H,35,36)(H,30,32,34)
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n/an/a 90n/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
Farnesoid X-Activated Receptor


(Homo sapiens (human))
BDBM30336
PNG
(3-aryl isoxazole analog, 7a)
Show SMILES CC(Cl)c1onc(c1COc1ccc(c(C)c1)-c1ccc2c(cn(C)c2c1)C(O)=O)-c1c(Cl)cncc1Cl
Show InChI InChI=1S/C28H22Cl3N3O4/c1-14-8-17(5-7-18(14)16-4-6-19-20(28(35)36)12-34(3)24(19)9-16)37-13-21-26(33-38-27(21)15(2)29)25-22(30)10-32-11-23(25)31/h4-12,15H,13H2,1-3H3,(H,35,36)
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n/an/a 94n/a 900n/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))
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 112n/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))
BDBM50015383
PNG
(CHEMBL3264646)
Show SMILES Cc1ccc(cc1)-c1nn(CCCCO)cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C26H32N4O5S/c1-19-5-8-21(9-6-19)25-23(18-29(28-25)11-3-4-14-31)26(32)27-22-10-7-20(2)24(17-22)36(33,34)30-12-15-35-16-13-30/h5-10,17-18,31H,3-4,11-16H2,1-2H3,(H,27,32)
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n/an/a 130n/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))
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


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


(Homo sapiens (human))
BDBM50015385
PNG
(CHEMBL3264648)
Show SMILES COc1cccc(c1)-c1nn(cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1)C(C)C
Show InChI InChI=1S/C25H30N4O5S/c1-17(2)29-16-22(24(27-29)19-6-5-7-21(14-19)33-4)25(30)26-20-9-8-18(3)23(15-20)35(31,32)28-10-12-34-13-11-28/h5-9,14-17H,10-13H2,1-4H3,(H,26,30)
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n/an/a 160n/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
Farnesoid X-Activated Receptor


(Homo sapiens (human))
BDBM30334
PNG
(3-aryl isoxazole analog, 6c)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1ccc(cc1Cl)S(C)(=O)=O
Show InChI InChI=1S/C29H25Cl2NO6S/c1-17(2)28-24(27(32-38-28)23-12-11-22(15-26(23)31)39(3,35)36)16-37-21-10-9-19(25(30)14-21)8-7-18-5-4-6-20(13-18)29(33)34/h4-15,17H,16H2,1-3H3,(H,33,34)/b8-7+
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n/an/a 170n/a>1.00E+4n/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))
BDBM50015384
PNG
(CHEMBL3264647)
Show SMILES COc1cccc(Cn2cc(C(=O)Nc3ccc(C)c(c3)S(=O)(=O)N3CCOCC3)c(n2)C(C)C)c1
Show InChI InChI=1S/C26H32N4O5S/c1-18(2)25-23(17-29(28-25)16-20-6-5-7-22(14-20)34-4)26(31)27-21-9-8-19(3)24(15-21)36(32,33)30-10-12-35-13-11-30/h5-9,14-15,17-18H,10-13,16H2,1-4H3,(H,27,31)
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n/an/a 199n/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))
BDBM50336390
PNG
(CHEMBL1668254 | rac-2-(2-(2-(4-chlorophenyl)-5,6-d...)
Show SMILES OC(=O)c1sc(NC(=O)C(C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)nc1C(F)(F)F
Show InChI InChI=1S/C26H20ClF5N4O3S/c27-14-8-6-13(7-9-14)22-33-17-10-15(28)16(29)11-18(17)36(22)19(12-4-2-1-3-5-12)23(37)35-25-34-21(26(30,31)32)20(40-25)24(38)39/h6-12,19H,1-5H2,(H,38,39)(H,34,35,37)
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n/an/a 200n/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))
BDBM50336395
PNG
(CHEMBL1668255 | rac-6-(2-(2-(4-chlorophenyl)-5,6-d...)
Show SMILES OC(=O)c1ccc(NC(=O)C(C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)nc1
Show InChI InChI=1S/C27H23ClF2N4O3/c28-18-9-6-16(7-10-18)25-32-21-12-19(29)20(30)13-22(21)34(25)24(15-4-2-1-3-5-15)26(35)33-23-11-8-17(14-31-23)27(36)37/h6-15,24H,1-5H2,(H,36,37)(H,31,33,35)
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n/an/a 200n/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))
BDBM50336388
PNG
(CHEMBL1668261 | trans-4-((2S)-2-cyclohexyl-2-(2-(2...)
Show SMILES COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)N[C@H]2CC[C@@H](CC2)C(O)=O)c(OC)n1
Show InChI InChI=1S/C29H34F2N4O5/c1-39-24-13-12-19(28(34-24)40-2)26-33-22-14-20(30)21(31)15-23(22)35(26)25(16-6-4-3-5-7-16)27(36)32-18-10-8-17(9-11-18)29(37)38/h12-18,25H,3-11H2,1-2H3,(H,32,36)(H,37,38)/t17-,18-,25-/m0/s1
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n/an/a 210n/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
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