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Compile Data Set for Download or QSAR

Found 3316 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM465458
PNG
(US10793568, Compound I-110)
Show SMILES OC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)c(F)c1F
Show InChI InChI=1S/C26H22Cl2F2N2O4/c27-17-2-1-3-18(28)21(17)24-16(25(36-31-24)12-4-5-12)11-35-20-9-14-8-13(20)10-32(14)19-7-6-15(26(33)34)22(29)23(19)30/h1-3,6-7,12-14,20H,4-5,8-11H2,(H,33,34)/t13-,14-,20+/m0/s1
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n/an/an/an/a 0.100n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465567
PNG
(US10793568, Compound I-217)
Show SMILES CC(O)CCS(=O)(=O)NC(=O)c1ccc(cc1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1
Show InChI InChI=1S/C30H33Cl2N3O6S/c1-17(36)11-12-42(38,39)34-30(37)19-7-9-21(10-8-19)35-15-20-13-22(35)14-26(20)40-16-23-28(33-41-29(23)18-5-6-18)27-24(31)3-2-4-25(27)32/h2-4,7-10,17-18,20,22,26,36H,5-6,11-16H2,1H3,(H,34,37)/t17?,20-,22-,26+/m0/s1
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n/an/an/an/a 0.126n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465447
PNG
(US10793568, Compound I-101)
Show SMILES OC(=O)c1ccc(cc1C#N)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1
Show InChI InChI=1S/C27H23Cl2N3O4/c28-21-2-1-3-22(29)24(21)25-20(26(36-31-25)14-4-5-14)13-35-23-10-18-9-16(23)12-32(18)17-6-7-19(27(33)34)15(8-17)11-30/h1-3,6-8,14,16,18,23H,4-5,9-10,12-13H2,(H,33,34)/t16-,18-,23+/m0/s1
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n/an/an/an/a 0.158n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465515
PNG
(US10793568, Compound I-164)
Show SMILES Clc1cccc(Cl)c1-c1noc(C2CC2)c1CO[C@@H]1C[C@@H]2C[C@H]1CN2c1ccc(cc1)C(=O)NCc1nn[nH]n1
Show InChI InChI=1S/C28H27Cl2N7O3/c29-21-2-1-3-22(30)25(21)26-20(27(40-34-26)15-4-5-15)14-39-23-11-19-10-17(23)13-37(19)18-8-6-16(7-9-18)28(38)31-12-24-32-35-36-33-24/h1-3,6-9,15,17,19,23H,4-5,10-14H2,(H,31,38)(H,32,33,35,36)/t17-,19-,23+/m0/s1
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n/an/an/an/a 0.200n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM50250860
PNG
(CHEMBL4062567)
Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1
Show InChI InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)
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n/an/an/an/a 0.200n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells asses...


J Med Chem 60: 9960-9973 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00907
BindingDB Entry DOI: 10.7270/Q2H997N6
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM465399
PNG
(US10793568, Compound I-18)
Show SMILES CCOc1cc(cc2sc(nc12)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1)C(O)=O
Show InChI InChI=1S/C29H27Cl2N3O5S/c1-2-37-22-9-15(28(35)36)10-23-26(22)32-29(40-23)34-12-16-8-17(34)11-21(16)38-13-18-25(33-39-27(18)14-6-7-14)24-19(30)4-3-5-20(24)31/h3-5,9-10,14,16-17,21H,2,6-8,11-13H2,1H3,(H,35,36)/t16-,17-,21+/m0/s1
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n/an/an/an/a 0.200n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465473
PNG
(US10793568, Compound I-124)
Show SMILES Cc1cccc(Cl)c1-c1noc(c1CO[C@@H]1C[C@@H]2C[C@H]1CN2c1ccc(C(O)=O)c(F)c1)C1(F)CC1
Show InChI InChI=1S/C27H25ClF2N2O4/c1-14-3-2-4-20(28)23(14)24-19(25(36-31-24)27(30)7-8-27)13-35-22-11-17-9-15(22)12-32(17)16-5-6-18(26(33)34)21(29)10-16/h2-6,10,15,17,22H,7-9,11-13H2,1H3,(H,33,34)/t15-,17-,22+/m0/s1
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n/an/an/an/a 0.200n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465464
PNG
(US10793568, Compound I-115)
Show SMILES Cc1cccc(Cl)c1-c1noc(C2CC2)c1CO[C@@H]1C[C@@H]2C[C@H]1CN2c1ccc(C(O)=O)c(F)c1
Show InChI InChI=1S/C27H26ClFN2O4/c1-14-3-2-4-21(28)24(14)25-20(26(35-30-25)15-5-6-15)13-34-23-11-18-9-16(23)12-31(18)17-7-8-19(27(32)33)22(29)10-17/h2-4,7-8,10,15-16,18,23H,5-6,9,11-13H2,1H3,(H,32,33)/t16-,18-,23+/m0/s1
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n/an/an/an/a 0.251n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465471
PNG
(US10793568, Compound I-122)
Show SMILES OC(=O)c1ccc(cc1F)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(noc1C1(F)CC1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H22Cl2F2N2O4/c27-18-2-1-3-19(28)22(18)23-17(24(36-31-23)26(30)6-7-26)12-35-21-10-15-8-13(21)11-32(15)14-4-5-16(25(33)34)20(29)9-14/h1-5,9,13,15,21H,6-8,10-12H2,(H,33,34)/t13-,15-,21+/m0/s1
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n/an/an/an/a 0.251n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465576
PNG
(US10793568, Compound I-226)
Show SMILES CC[N+](C)(CC)CCCCCCCCCCS(=O)(=O)NC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)c(F)c1
Show InChI InChI=1S/C41H55Cl2FN4O5S/c1-4-48(3,5-2)21-12-10-8-6-7-9-11-13-22-54(50,51)46-41(49)29-19-20-36(35(44)24-29)47-26-30-23-31(47)25-37(30)52-27-32-39(45-53-40(32)28-17-18-28)38-33(42)15-14-16-34(38)43/h14-16,19-20,24,28,30-31,37H,4-13,17-18,21-23,25-27H2,1-3H3/p+1/t30-,31-,37+/m0/s1
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n/an/an/an/a 0.251n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250860
PNG
(CHEMBL4062567)
Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1
Show InChI InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)
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n/an/an/an/a 0.260n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferas...


J Med Chem 60: 9960-9973 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00907
BindingDB Entry DOI: 10.7270/Q2H997N6
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250868
PNG
(CHEMBL4083548)
Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)F)C1CC1
Show InChI InChI=1S/C29H26F3N3O5S/c30-21-9-15(27(36)37)10-23-25(21)33-29(41-23)35-16-7-8-17(35)12-18(11-16)38-13-20-24(34-40-26(20)14-5-6-14)19-3-1-2-4-22(19)39-28(31)32/h1-4,9-10,14,16-18,28H,5-8,11-13H2,(H,36,37)
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n/an/an/an/a 0.270n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells asses...


J Med Chem 60: 9960-9973 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00907
BindingDB Entry DOI: 10.7270/Q2H997N6
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50258109
PNG
(CHEMBL4077016)
Show SMILES COc1ccc(CNc2c(nc3ccc(Cl)cn23)-c2cc(Cl)ccn2)cc1
Show InChI InChI=1S/C20H16Cl2N4O/c1-27-16-5-2-13(3-6-16)11-24-20-19(17-10-14(21)8-9-23-17)25-18-7-4-15(22)12-26(18)20/h2-10,12,24H,11H2,1H3
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n/an/an/an/a 0.300n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay


J Med Chem 60: 7199-7205 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00903
BindingDB Entry DOI: 10.7270/Q2736TBH
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM465575
PNG
(US10793568, Compound I-225)
Show SMILES COCC(=O)NCCCCCCCCCCS(=O)(=O)NC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)c(F)c1
Show InChI InChI=1S/C39H49Cl2FN4O7S/c1-51-24-35(47)43-17-8-6-4-2-3-5-7-9-18-54(49,50)45-39(48)26-15-16-33(32(42)20-26)46-22-27-19-28(46)21-34(27)52-23-29-37(44-53-38(29)25-13-14-25)36-30(40)11-10-12-31(36)41/h10-12,15-16,20,25,27-28,34H,2-9,13-14,17-19,21-24H2,1H3,(H,43,47)(H,45,48)/t27-,28-,34+/m0/s1
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n/an/an/an/a 0.316n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465460
PNG
(US10793568, Compound I-112)
Show SMILES COc1cc(ccc1C(O)=O)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1
Show InChI InChI=1S/C27H26Cl2N2O5/c1-34-23-10-16(7-8-18(23)27(32)33)31-12-15-9-17(31)11-22(15)35-13-19-25(30-36-26(19)14-5-6-14)24-20(28)3-2-4-21(24)29/h2-4,7-8,10,14-15,17,22H,5-6,9,11-13H2,1H3,(H,32,33)/t15-,17-,22+/m0/s1
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n/an/an/an/a 0.398n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465566
PNG
(US10793568, Compound I-216)
Show SMILES CC(CCS(=O)(=O)NC(=O)c1ccc(cc1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1)OC(C)=O
Show InChI InChI=1S/C32H35Cl2N3O7S/c1-18(43-19(2)38)12-13-45(40,41)36-32(39)21-8-10-23(11-9-21)37-16-22-14-24(37)15-28(22)42-17-25-30(35-44-31(25)20-6-7-20)29-26(33)4-3-5-27(29)34/h3-5,8-11,18,20,22,24,28H,6-7,12-17H2,1-2H3,(H,36,39)/t18?,22-,24-,28+/m0/s1
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n/an/an/an/a 0.398n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465487
PNG
(US10793568, Compound I-135)
Show SMILES Clc1cccc(Cl)c1-c1noc(C2CC2)c1CO[C@@H]1C[C@@H]2C[C@H]1CN2c1ccc2C(=O)NCc2c1
Show InChI InChI=1S/C27H25Cl2N3O3/c28-21-2-1-3-22(29)24(21)25-20(26(35-31-25)14-4-5-14)13-34-23-10-18-9-16(23)12-32(18)17-6-7-19-15(8-17)11-30-27(19)33/h1-3,6-8,14,16,18,23H,4-5,9-13H2,(H,30,33)/t16-,18-,23+/m0/s1
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n/an/an/an/a 0.398n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465453
PNG
(US10793568, Compound I-105)
Show SMILES OC(=O)c1cc(F)c(cc1F)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1
Show InChI InChI=1S/C26H22Cl2F2N2O4/c27-17-2-1-3-18(28)23(17)24-16(25(36-31-24)12-4-5-12)11-35-22-7-14-6-13(22)10-32(14)21-9-19(29)15(26(33)34)8-20(21)30/h1-3,8-9,12-14,22H,4-7,10-11H2,(H,33,34)/t13-,14-,22+/m0/s1
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n/an/an/an/a 0.398n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465457
PNG
(US10793568, Compound I-109)
Show SMILES CCc1cc(ccc1N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1)C(O)=O
Show InChI InChI=1S/C28H28Cl2N2O4/c1-2-15-10-17(28(33)34)8-9-23(15)32-13-18-11-19(32)12-24(18)35-14-20-26(31-36-27(20)16-6-7-16)25-21(29)4-3-5-22(25)30/h3-5,8-10,16,18-19,24H,2,6-7,11-14H2,1H3,(H,33,34)/t18-,19-,24+/m0/s1
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n/an/an/an/a 0.398n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465521
PNG
(US10793568, Compound I-170)
Show SMILES CS(=O)(=O)CCNC(=O)c1ccc(cc1F)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1
Show InChI InChI=1S/C29H30Cl2FN3O5S/c1-41(37,38)10-9-33-29(36)20-8-7-18(12-24(20)32)35-14-17-11-19(35)13-25(17)39-15-21-27(34-40-28(21)16-5-6-16)26-22(30)3-2-4-23(26)31/h2-4,7-8,12,16-17,19,25H,5-6,9-11,13-15H2,1H3,(H,33,36)/t17-,19-,25+/m0/s1
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n/an/an/an/a 0.398n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465563
PNG
(US10793568, Compound I-213)
Show SMILES CC(C)C(=O)OCCS(=O)(=O)NC(=O)c1ccc(cc1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1
Show InChI InChI=1S/C32H35Cl2N3O7S/c1-18(2)32(39)42-12-13-45(40,41)36-31(38)20-8-10-22(11-9-20)37-16-21-14-23(37)15-27(21)43-17-24-29(35-44-30(24)19-6-7-19)28-25(33)4-3-5-26(28)34/h3-5,8-11,18-19,21,23,27H,6-7,12-17H2,1-2H3,(H,36,38)/t21-,23-,27+/m0/s1
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n/an/an/an/a 0.398n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465452
PNG
(US10793568, Compound I-104)
Show SMILES OC(=O)c1c(F)cc(cc1F)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1
Show InChI InChI=1S/C26H22Cl2F2N2O4/c27-17-2-1-3-18(28)22(17)24-16(25(36-31-24)12-4-5-12)11-35-21-9-14-6-13(21)10-32(14)15-7-19(29)23(26(33)34)20(30)8-15/h1-3,7-8,12-14,21H,4-6,9-11H2,(H,33,34)/t13-,14-,21+/m0/s1
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n/an/an/an/a 0.398n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50241176
PNG
(CHEMBL4074393)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)NCc1ccc(SC(F)(F)F)cc1
Show InChI InChI=1S/C19H20F3NOS/c1-18(2,3)15-8-6-14(7-9-15)17(24)23-12-13-4-10-16(11-5-13)25-19(20,21)22/h4-11H,12H2,1-3H3,(H,23,24)
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n/an/an/an/a 0.400n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 60: 7703-7724 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00398
BindingDB Entry DOI: 10.7270/Q2N3003W
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250870
PNG
(CHEMBL4076774)
Show SMILES COc1cc(cc2sc(nc12)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1)C(O)=O
Show InChI InChI=1S/C30H28F3N3O6S/c1-39-23-10-16(28(37)38)11-24-26(23)34-29(43-24)36-17-8-9-18(36)13-19(12-17)40-14-21-25(35-42-27(21)15-6-7-15)20-4-2-3-5-22(20)41-30(31,32)33/h2-5,10-11,15,17-19H,6-9,12-14H2,1H3,(H,37,38)
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n/an/an/an/a 0.420n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferas...


J Med Chem 60: 9960-9973 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00907
BindingDB Entry DOI: 10.7270/Q2H997N6
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM50250869
PNG
(CHEMBL4061776)
Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1C(F)(F)F)C1CC1
Show InChI InChI=1S/C29H25F4N3O4S/c30-22-9-15(27(37)38)10-23-25(22)34-28(41-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-40-26(20)14-5-6-14)19-3-1-2-4-21(19)29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)
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n/an/an/an/a 0.460n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferas...


J Med Chem 60: 9960-9973 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00907
BindingDB Entry DOI: 10.7270/Q2H997N6
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM50250867
PNG
(CHEMBL4103787)
Show SMILES Cc1cc(cc2sc(nc12)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1)C(O)=O
Show InChI InChI=1S/C30H28F3N3O5S/c1-15-10-17(28(37)38)11-24-25(15)34-29(42-24)36-18-8-9-19(36)13-20(12-18)39-14-22-26(35-41-27(22)16-6-7-16)21-4-2-3-5-23(21)40-30(31,32)33/h2-5,10-11,16,18-20H,6-9,12-14H2,1H3,(H,37,38)
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n/an/an/an/a 0.490n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells asses...


J Med Chem 60: 9960-9973 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00907
BindingDB Entry DOI: 10.7270/Q2H997N6
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM50527040
PNG
(LJN-452 | LJN452 | NVP-LJN452-NXA | TROPIFEXOR | T...)
Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1[C@H]2CC[C@@H]1C[C@@H](C2)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1
Show InChI InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+
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n/an/an/an/a 0.5n/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Agonist activity at GST-tagged human FXR-LBD (193 to 472 residues) using biotinylated SRC-1 peptide as substrate incubated for 1 hrs by HTRF assay


J Med Chem 63: 3868-3880 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01621
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM465477
PNG
(US10793568, Compound I-127)
Show SMILES OC(=O)c1ccc(cc1)[N+]1([O-])C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1
Show InChI InChI=1S/C26H24Cl2N2O5/c27-20-2-1-3-21(28)23(20)24-19(25(35-29-24)14-4-5-14)13-34-22-11-18-10-16(22)12-30(18,33)17-8-6-15(7-9-17)26(31)32/h1-3,6-9,14,16,18,22H,4-5,10-13H2,(H,31,32)/t16-,18-,22+,30?/m0/s1
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n/an/an/an/a 0.501n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465459
PNG
(US10793568, Compound I-111)
Show SMILES Cc1cc(ccc1C(O)=O)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1
Show InChI InChI=1S/C27H26Cl2N2O4/c1-14-9-17(7-8-19(14)27(32)33)31-12-16-10-18(31)11-23(16)34-13-20-25(30-35-26(20)15-5-6-15)24-21(28)3-2-4-22(24)29/h2-4,7-9,15-16,18,23H,5-6,10-13H2,1H3,(H,32,33)/t16-,18-,23+/m0/s1
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n/an/an/an/a 0.501n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM50544020
PNG
(CHEMBL4638213)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1CC1CCCCC1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C34H33Cl2N3O4/c1-20(2)32-25(31(38-43-32)30-26(35)9-6-10-27(30)36)19-42-24-14-11-22(12-15-24)33-37-28-16-13-23(34(40)41)17-29(28)39(33)18-21-7-4-3-5-8-21/h6,9-17,20-21H,3-5,7-8,18-19H2,1-2H3,(H,40,41)
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n/an/an/an/a 0.520n/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay


Bioorg Med Chem 28: (2020)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250866
PNG
(CHEMBL4084716)
Show SMILES OC(=O)c1ccc2nc(sc2c1)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1
Show InChI InChI=1S/C29H26F3N3O5S/c30-29(31,32)39-23-4-2-1-3-20(23)25-21(26(40-34-25)15-5-6-15)14-38-19-12-17-8-9-18(13-19)35(17)28-33-22-10-7-16(27(36)37)11-24(22)41-28/h1-4,7,10-11,15,17-19H,5-6,8-9,12-14H2,(H,36,37)
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n/an/an/an/a 0.540n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells asses...


J Med Chem 60: 9960-9973 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00907
BindingDB Entry DOI: 10.7270/Q2H997N6
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250869
PNG
(CHEMBL4061776)
Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1C(F)(F)F)C1CC1
Show InChI InChI=1S/C29H25F4N3O4S/c30-22-9-15(27(37)38)10-23-25(22)34-28(41-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-40-26(20)14-5-6-14)19-3-1-2-4-21(19)29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)
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n/an/an/an/a 0.540n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferas...


J Med Chem 60: 9960-9973 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00907
BindingDB Entry DOI: 10.7270/Q2H997N6
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM50250870
PNG
(CHEMBL4076774)
Show SMILES COc1cc(cc2sc(nc12)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1)C(O)=O
Show InChI InChI=1S/C30H28F3N3O6S/c1-39-23-10-16(28(37)38)11-24-26(23)34-29(43-24)36-17-8-9-18(36)13-19(12-17)40-14-21-25(35-42-27(21)15-6-7-15)20-4-2-3-5-22(20)41-30(31,32)33/h2-5,10-11,15,17-19H,6-9,12-14H2,1H3,(H,37,38)
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n/an/an/an/a 0.570n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells asses...


J Med Chem 60: 9960-9973 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00907
BindingDB Entry DOI: 10.7270/Q2H997N6
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM465538
PNG
(US10793568, Compound I-187)
Show SMILES CN1CCC(CC1)S(=O)(=O)NC(=O)c1ccc(cc1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1
Show InChI InChI=1S/C32H36Cl2N4O5S/c1-37-13-11-24(12-14-37)44(40,41)36-32(39)20-7-9-22(10-8-20)38-17-21-15-23(38)16-28(21)42-18-25-30(35-43-31(25)19-5-6-19)29-26(33)3-2-4-27(29)34/h2-4,7-10,19,21,23-24,28H,5-6,11-18H2,1H3,(H,36,39)/t21-,23-,28+/m0/s1
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n/an/an/an/a 0.631n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465524
PNG
(US10793568, Compound I-173)
Show SMILES Cc1cc(ccc1N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1)C(=O)NCCP(O)(O)=O
Show InChI InChI=1S/C29H32Cl2N3O6P/c1-16-11-18(29(35)32-9-10-41(36,37)38)7-8-24(16)34-14-19-12-20(34)13-25(19)39-15-21-27(33-40-28(21)17-5-6-17)26-22(30)3-2-4-23(26)31/h2-4,7-8,11,17,19-20,25H,5-6,9-10,12-15H2,1H3,(H,32,35)(H2,36,37,38)/t19-,20-,25+/m0/s1
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n/an/an/an/a 0.631n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465504
PNG
(US10793568, Compound I-153)
Show SMILES OC(=O)Cc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)c(F)c1
Show InChI InChI=1S/C27H25Cl2FN2O4/c28-19-2-1-3-20(29)25(19)26-18(27(36-31-26)15-5-6-15)13-35-23-11-17-10-16(23)12-32(17)22-7-4-14(8-21(22)30)9-24(33)34/h1-4,7-8,15-17,23H,5-6,9-13H2,(H,33,34)/t16-,17-,23+/m0/s1
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n/an/an/an/a 0.631n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465636
PNG
(US10793568, Compound I-287)
Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cc(O)cc1Cl)C1CC1
Show InChI InChI=1S/C27H22Cl2FN3O5S/c28-17-7-15(34)8-18(29)22(17)23-16(25(38-32-23)11-1-2-11)10-37-20-6-14-3-13(20)9-33(14)27-31-24-19(30)4-12(26(35)36)5-21(24)39-27/h4-5,7-8,11,13-14,20,34H,1-3,6,9-10H2,(H,35,36)/t13-,14-,20+/m0/s1
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n/an/an/an/a 0.631n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465562
PNG
(US10793568, Compound I-212)
Show SMILES Clc1cccc(Cl)c1-c1noc(C2CC2)c1CO[C@@H]1C[C@@H]2C[C@H]1CN2c1ccc(cc1)C(=O)NS(=O)(=O)CCOC(=O)C1CC1
Show InChI InChI=1S/C32H33Cl2N3O7S/c33-25-2-1-3-26(34)28(25)29-24(30(44-35-29)18-4-5-18)17-43-27-15-23-14-21(27)16-37(23)22-10-8-19(9-11-22)31(38)36-45(40,41)13-12-42-32(39)20-6-7-20/h1-3,8-11,18,20-21,23,27H,4-7,12-17H2,(H,36,38)/t21-,23-,27+/m0/s1
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n/an/an/an/a 0.631n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM50250866
PNG
(CHEMBL4084716)
Show SMILES OC(=O)c1ccc2nc(sc2c1)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1
Show InChI InChI=1S/C29H26F3N3O5S/c30-29(31,32)39-23-4-2-1-3-20(23)25-21(26(40-34-25)15-5-6-15)14-38-19-12-17-8-9-18(13-19)35(17)28-33-22-10-7-16(27(36)37)11-24(22)41-28/h1-4,7,10-11,15,17-19H,5-6,8-9,12-14H2,(H,36,37)
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n/an/an/an/a 0.690n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells asses...


J Med Chem 60: 9960-9973 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00907
BindingDB Entry DOI: 10.7270/Q2H997N6
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM50527040
PNG
(LJN-452 | LJN452 | NVP-LJN452-NXA | TROPIFEXOR | T...)
Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1[C@H]2CC[C@@H]1C[C@@H](C2)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1
Show InChI InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+
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n/an/an/an/a 0.700n/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Agonist activity at FXR transfected in human HEK293T cells o-expressing pGL3/hBSEP/luc incubated for 24 hrs by Steady-Glo reagent based luciferase re...


J Med Chem 63: 3868-3880 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01621
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM465456
PNG
(US10793568, Compound I-108)
Show SMILES OC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)c(c1)C1CC1
Show InChI InChI=1S/C29H28Cl2N2O4/c30-22-2-1-3-23(31)26(22)27-21(28(37-32-27)16-6-7-16)14-36-25-12-19-10-18(25)13-33(19)24-9-8-17(29(34)35)11-20(24)15-4-5-15/h1-3,8-9,11,15-16,18-19,25H,4-7,10,12-14H2,(H,34,35)/t18-,19-,25+/m0/s1
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n/an/an/an/a 0.794n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465491
PNG
(US10793568, Compound I-140)
Show SMILES Clc1cccc(Cl)c1-c1noc(C2CC2)c1CO[C@@H]1C[C@@H]2C[C@H]1CN2c1ccc2oc(=O)[nH]c2c1
Show InChI InChI=1S/C26H23Cl2N3O4/c27-18-2-1-3-19(28)23(18)24-17(25(35-30-24)13-4-5-13)12-33-22-10-16-8-14(22)11-31(16)15-6-7-21-20(9-15)29-26(32)34-21/h1-3,6-7,9,13-14,16,22H,4-5,8,10-12H2,(H,29,32)/t14-,16-,22+/m0/s1
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n/an/an/an/a 0.794n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465601
PNG
(US10793568, Compound I-251)
Show SMILES OC(=O)c1cc(C2CCOC2)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1
Show InChI InChI=1S/C31H29Cl2N3O5S/c32-22-2-1-3-23(33)26(22)28-21(29(41-35-28)15-4-5-15)14-40-24-11-19-8-18(24)12-36(19)31-34-27-20(16-6-7-39-13-16)9-17(30(37)38)10-25(27)42-31/h1-3,9-10,15-16,18-19,24H,4-8,11-14H2,(H,37,38)/t16?,18-,19-,24+/m0/s1
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n/an/an/an/a 0.794n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM50544013
PNG
(CHEMBL4638567)
Show SMILES CCC(CC)n1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1
Show InChI InChI=1S/C32H31Cl2N3O4/c1-5-21(6-2)37-27-16-20(32(38)39)12-15-26(27)35-31(37)19-10-13-22(14-11-19)40-17-23-29(36-41-30(23)18(3)4)28-24(33)8-7-9-25(28)34/h7-16,18,21H,5-6,17H2,1-4H3,(H,38,39)
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n/an/an/an/a 0.800n/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay


Bioorg Med Chem 28: (2020)

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


(Homo sapiens (Human))
BDBM50250868
PNG
(CHEMBL4083548)
Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)F)C1CC1
Show InChI InChI=1S/C29H26F3N3O5S/c30-21-9-15(27(36)37)10-23-25(21)33-29(41-23)35-16-7-8-17(35)12-18(11-16)38-13-20-24(34-40-26(20)14-5-6-14)19-3-1-2-4-22(19)39-28(31)32/h1-4,9-10,14,16-18,28H,5-8,11-13H2,(H,36,37)
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n/an/an/an/a 0.800n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells asses...


J Med Chem 60: 9960-9973 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00907
BindingDB Entry DOI: 10.7270/Q2H997N6
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250867
PNG
(CHEMBL4103787)
Show SMILES Cc1cc(cc2sc(nc12)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)(F)F)C1CC1)C(O)=O
Show InChI InChI=1S/C30H28F3N3O5S/c1-15-10-17(28(37)38)11-24-25(15)34-29(42-24)36-18-8-9-19(36)13-20(12-18)39-14-22-26(35-41-27(22)16-6-7-16)21-4-2-3-5-23(21)40-30(31,32)33/h2-5,10-11,16,18-20H,6-9,12-14H2,1H3,(H,37,38)
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n/an/an/an/a 0.820n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferas...


J Med Chem 60: 9960-9973 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00907
BindingDB Entry DOI: 10.7270/Q2H997N6
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM465544
PNG
(US10793568, Compound I-194)
Show SMILES CCCS(=O)(=O)NC(=O)c1ccc(cc1F)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1
Show InChI InChI=1S/C29H30Cl2FN3O5S/c1-2-10-41(37,38)34-29(36)20-9-8-18(12-24(20)32)35-14-17-11-19(35)13-25(17)39-15-21-27(33-40-28(21)16-6-7-16)26-22(30)4-3-5-23(26)31/h3-5,8-9,12,16-17,19,25H,2,6-7,10-11,13-15H2,1H3,(H,34,36)/t17-,19-,25+/m0/s1
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n/an/an/an/a 1n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465646
PNG
(US10793568, Compound I-297)
Show SMILES OC(=O)c1cc(OC2CC2)c2nc(sc2c1)N1[C@@H]2C[C@@H](OCc3c(onc3-c3c(Cl)cccc3Cl)C3CC3)[C@@H](C2)C1=O
Show InChI InChI=1S/C30H25Cl2N3O6S/c31-19-2-1-3-20(32)24(19)25-18(27(41-34-25)13-4-5-13)12-39-21-11-15-10-17(21)28(36)35(15)30-33-26-22(40-16-6-7-16)8-14(29(37)38)9-23(26)42-30/h1-3,8-9,13,15-17,21H,4-7,10-12H2,(H,37,38)/t15-,17+,21+/m0/s1
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n/an/an/an/a 1n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM465683
PNG
(US10793568, Compound I-334)
Show SMILES Fc1cc(ccc1C(=O)NS(=O)(=O)C1CCOC1)N1[C@@H]2C[C@@H](OCc3c(onc3-c3c(Cl)cccc3Cl)C3CC3)[C@@H](C2)C1=O
Show InChI InChI=1S/C30H28Cl2FN3O7S/c31-22-2-1-3-23(32)26(22)27-21(28(43-34-27)15-4-5-15)14-42-25-12-17-10-20(25)30(38)36(17)16-6-7-19(24(33)11-16)29(37)35-44(39,40)18-8-9-41-13-18/h1-3,6-7,11,15,17-18,20,25H,4-5,8-10,12-14H2,(H,35,37)/t17-,18?,20+,25+/m0/s1
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n/an/an/an/a 1n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...


US Patent US10793568 (2020)

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


(Homo sapiens (Human))
BDBM453880
PNG
(US10730863, Example 274)
Show SMILES CC(C)Oc1cc(cc(n1)C(O)=O)-c1noc(n1)C12CCC(CC1)(CC2)OCc1c(onc1-c1c(Cl)cnn1C)C1CC1
Show InChI InChI=1S/C30H33ClN6O6/c1-16(2)41-22-13-18(12-21(33-22)27(38)39)26-34-28(43-36-26)29-6-9-30(10-7-29,11-8-29)40-15-19-23(24-20(31)14-32-37(24)3)35-42-25(19)17-4-5-17/h12-14,16-17H,4-11,15H2,1-3H3,(H,38,39)
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n/an/an/an/a 1n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
A Gal4-hFXR fusion construct reporter system was used as the primary assay to characterize compound activity. A construct including 5 copies of the G...


US Patent US10730863 (2020)

More data for this
Ligand-Target Pair
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