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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' AND taxid = 10090   
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


(Mus musculus)
BDBM28542
PNG
(WAY-362450 | XL335 | propan-2-yl 3-[(3,4-difluorop...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
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n/an/an/an/a 152n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay


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


(Mus musculus)
BDBM50306734
PNG
(CHEMBL603278 | isopropyl 3-(3,4-difluorobenzoyl)-9...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccc(F)cc21)C(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C25H23F3N2O3/c1-13(2)33-24(32)17-11-30(23(31)14-5-7-18(27)19(28)9-14)12-25(3,4)21-16-10-15(26)6-8-20(16)29-22(17)21/h5-11,13,29H,12H2,1-4H3
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n/an/an/an/a 112n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay


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


(Mus musculus)
BDBM50306735
PNG
(1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morph...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1cc(F)ccc21)C(=O)c1ccc(OCCCN2CCOCC2)cc1
Show InChI InChI=1S/C32H38FN3O5/c1-21(2)41-31(38)26-19-36(20-32(3,4)28-25-11-8-23(33)18-27(25)34-29(26)28)30(37)22-6-9-24(10-7-22)40-15-5-12-35-13-16-39-17-14-35/h6-11,18-19,21,34H,5,12-17,20H2,1-4H3
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n/an/an/an/a 52n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay


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


(Mus musculus)
BDBM50306744
PNG
(CHEMBL601221 | Isopropyl 8-Fluoro-1,1-dimethyl-3-[...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1cc(F)ccc21)C(=O)c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C31H36FN3O5/c1-20(2)40-30(37)25-18-35(19-31(3,4)27-24-10-7-22(32)17-26(24)33-28(25)27)29(36)21-5-8-23(9-6-21)39-16-13-34-11-14-38-15-12-34/h5-10,17-18,20,33H,11-16,19H2,1-4H3
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n/an/an/an/a 188n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay


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


(Mus musculus)
BDBM50359365
PNG
(CHEMBL1929243)
Show SMILES CCCCc1ccc(cc1)[C@@H](CC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H26O/c1-2-3-10-20-15-17-22(18-16-20)24(21-11-6-4-7-12-21)19-25(26)23-13-8-5-9-14-23/h4-9,11-18,24H,2-3,10,19H2,1H3/t24-/m0/s1
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n/an/an/an/a 6.17E+3n/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Agonist activity at mouse FXR expressed in HEK293 cells co-expressing mouse RXRalpha and ECRE-luc by luciferase reporter gene assay


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


(Mus musculus)
BDBM50306718
PNG
(CHEMBL602894 | Isopropyl 1,1-Dimethyl-3-[4-(2-morp...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C31H37N3O5/c1-21(2)39-30(36)25-19-34(20-31(3,4)27-24-7-5-6-8-26(24)32-28(25)27)29(35)22-9-11-23(12-10-22)38-18-15-33-13-16-37-17-14-33/h5-12,19,21,32H,13-18,20H2,1-4H3
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n/an/an/an/a 190n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay


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


(Mus musculus)
BDBM21674
PNG
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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 1.68E+4n/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Agonist activity at mouse FXR expressed in HEK293 cells co-expressing mouse RXRalpha and ECRE-luc by luciferase reporter gene assay


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


(Mus musculus)
BDBM50359364
PNG
(CHEMBL1929242)
Show SMILES COc1ccc(cc1)N1CCN(C[C@H](O)COc2cc3CCCCc3c3CCCCc23)CC1
Show InChI InChI=1S/C28H38N2O3/c1-32-24-12-10-22(11-13-24)30-16-14-29(15-17-30)19-23(31)20-33-28-18-21-6-2-3-7-25(21)26-8-4-5-9-27(26)28/h10-13,18,23,31H,2-9,14-17,19-20H2,1H3/t23-/m0/s1
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n/an/an/an/a 3.15E+3n/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Agonist activity at mouse FXR expressed in HEK293 cells co-expressing mouse RXRalpha and ECRE-luc by luciferase reporter gene assay


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


(Mus musculus)
BDBM50306714
PNG
(CHEMBL601873 | Isopropyl 1,1-Dimethyl-3-[4-(3-morp...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(OCCCN2CCOCC2)cc1
Show InChI InChI=1S/C32H39N3O5/c1-22(2)40-31(37)26-20-35(21-32(3,4)28-25-8-5-6-9-27(25)33-29(26)28)30(36)23-10-12-24(13-11-23)39-17-7-14-34-15-18-38-19-16-34/h5-6,8-13,20,22,33H,7,14-19,21H2,1-4H3
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n/an/an/an/a 108n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay


Citation and Details
More data for this
Ligand-Target Pair