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27 similar compounds to monomer 21724

Compile data set for download or QSAR
Wt: 583.9
BDBM21710
Wt: 722.0
BDBM21711
Wt: 556.8
BDBM21717
Wt: 576.8
BDBM21718
Wt: 626.9
BDBM21719
Wt: 652.9
BDBM21720
Wt: 532.4
BDBM30329
Wt: 532.4
BDBM30330
Wt: 532.4
BDBM30331
Wt: 532.4
BDBM30332
Wt: 503.9
BDBM30333
Wt: 586.4
BDBM30334
Wt: 543.8
BDBM30335
Wt: 522.4
BDBM50090939
Wt: 508.3
BDBM50090940
Displayed 1 to 15 (of 27 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 25 hits for monomerid = 21710,21711,21717,21718,21719,21720,30329,30330,30331,30332,30333,30334,30335,50090939,50090940   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bile acid receptor


(Homo sapiens (Human))
BDBM21710
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(p...)
Show SMILES CCCNC(=O)c1cccc(\C=C\c2ccc(OCc3c(noc3C(C)C)-c3c(Cl)cccc3Cl)cc2Cl)c1
Show InChI InChI=1S/C31H29Cl3N2O3/c1-4-15-35-31(37)22-8-5-7-20(16-22)11-12-21-13-14-23(17-27(21)34)38-18-24-29(36-39-30(24)19(2)3)28-25(32)9-6-10-26(28)33/h5-14,16-17,19H,4,15,18H2,1-3H3,(H,35,37)/b12-11+
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n/an/an/an/a 9.00E+3n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50090940
PNG
(3-(2-{4-[3-(2,6-Dichloro-phenyl)-5-methyl-isoxazol...)
Show SMILES Cc1onc(c1COc1cc(C)c(\C=C\c2cccc(c2)C(O)=O)c(C)c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H23Cl2NO4/c1-16-12-21(13-17(2)22(16)11-10-19-6-4-7-20(14-19)28(32)33)34-15-23-18(3)35-31-27(23)26-24(29)8-5-9-25(26)30/h4-14H,15H2,1-3H3,(H,32,33)/b11-10+
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n/an/an/an/a 70n/an/an/an/a



Glaxo Wellcome Research & Development

Curated by ChEMBL


Assay Description
Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay


J Med Chem 43: 2971-4 (2000)


Article DOI: 10.1021/jm0002127
BindingDB Entry DOI: 10.7270/Q2HQ40M3
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM21717
PNG
(3-[(E)-2-(4-{[5-tert-butyl-3-(2,6-dichlorophenyl)-...)
Show SMILES CC(C)(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C29H24Cl3NO4/c1-29(2,3)27-21(26(33-37-27)25-22(30)8-5-9-23(25)31)16-36-20-13-12-18(24(32)15-20)11-10-17-6-4-7-19(14-17)28(34)35/h4-15H,16H2,1-3H3,(H,34,35)/b11-10+
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n/an/an/an/a 1.30E+3n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM21718
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-ph...)
Show SMILES OC(=O)c1cccc(\C=C\c2ccc(OCc3c(noc3-c3ccccc3)-c3c(Cl)cccc3Cl)cc2Cl)c1
Show InChI InChI=1S/C31H20Cl3NO4/c32-25-10-5-11-26(33)28(25)29-24(30(39-35-29)21-7-2-1-3-8-21)18-38-23-15-14-20(27(34)17-23)13-12-19-6-4-9-22(16-19)31(36)37/h1-17H,18H2,(H,36,37)/b13-12+
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n/an/an/an/a 1.58E+4n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM21719
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(n...)
Show SMILES OC(=O)c1cccc(\C=C\c2ccc(OCc3c(noc3-c3ccc4ccccc4c3)-c3c(Cl)cccc3Cl)cc2Cl)c1
Show InChI InChI=1S/C35H22Cl3NO4/c36-29-9-4-10-30(37)32(29)33-28(34(43-39-33)25-14-13-22-6-1-2-7-24(22)18-25)20-42-27-16-15-23(31(38)19-27)12-11-21-5-3-8-26(17-21)35(40)41/h1-19H,20H2,(H,40,41)/b12-11+
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n/an/an/an/a 2.22E+4n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM21720
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(4...)
Show SMILES OC(=O)c1cccc(\C=C\c2ccc(OCc3c(noc3-c3ccc(cc3)-c3ccccc3)-c3c(Cl)cccc3Cl)cc2Cl)c1
Show InChI InChI=1S/C37H24Cl3NO4/c38-31-10-5-11-32(39)34(31)35-30(36(45-41-35)27-16-14-25(15-17-27)24-7-2-1-3-8-24)22-44-29-19-18-26(33(40)21-29)13-12-23-6-4-9-28(20-23)37(42)43/h1-21H,22H2,(H,42,43)/b13-12+
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n/an/an/an/a 3.39E+4n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM30329
PNG
(Naphthoic acid-based analog, 1b)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(cccc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)
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n/an/an/an/a 87n/an/a7.522



GSK



Assay Description
The assay measures ligand-mediated interaction of the SRC-1 peptide with the FXR ligand binding domain, using biotinylated FXR LBD coupled to allophy...


Bioorg Med Chem Lett 18: 4339-43 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.073
BindingDB Entry DOI: 10.7270/Q2KK994P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM30330
PNG
(Naphthoic acid-based analog, 1c)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2cc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)4-3-5-26(27)32)16-36-23-12-10-18(11-13-23)19-6-7-21-15-22(30(34)35)9-8-20(21)14-19/h3-15,17H,16H2,1-2H3,(H,34,35)
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n/an/an/an/a 100n/an/a7.522



GSK



Assay Description
The assay measures ligand-mediated interaction of the SRC-1 peptide with the FXR ligand binding domain, using biotinylated FXR LBD coupled to allophy...


Bioorg Med Chem Lett 18: 4339-43 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.073
BindingDB Entry DOI: 10.7270/Q2KK994P
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM30331
PNG
(Naphthoic acid-based analog, 1d)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2ccc(cc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)4-3-5-26(27)32)16-36-23-12-10-18(11-13-23)20-8-6-19-7-9-21(30(34)35)15-22(19)14-20/h3-15,17H,16H2,1-2H3,(H,34,35)
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n/an/an/an/a 420n/an/a7.522



GSK



Assay Description
The assay measures ligand-mediated interaction of the SRC-1 peptide with the FXR ligand binding domain, using biotinylated FXR LBD coupled to allophy...


Bioorg Med Chem Lett 18: 4339-43 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.073
BindingDB Entry DOI: 10.7270/Q2KK994P
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM30332
PNG
(Naphthoic acid-based analog, 1e)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2cccc(C(O)=O)c2c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-13-11-18(12-14-21)20-10-9-19-5-3-6-22(30(34)35)23(19)15-20/h3-15,17H,16H2,1-2H3,(H,34,35)
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n/an/an/an/a 2.30E+3n/an/a7.522



GSK



Assay Description
The assay measures ligand-mediated interaction of the SRC-1 peptide with the FXR ligand binding domain, using biotinylated FXR LBD coupled to allophy...


Bioorg Med Chem Lett 18: 4339-43 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.073
BindingDB Entry DOI: 10.7270/Q2KK994P
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM30329
PNG
(Naphthoic acid-based analog, 1b)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(cccc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)
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n/an/an/an/a 68n/an/an/an/a



GSK



Assay Description
The cell-based assay measures the ligand-mediated luminescense resulting from FXR-induced transcription of a luciferase reporter. FXR and the lucifer...


Bioorg Med Chem Lett 18: 4339-43 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.073
BindingDB Entry DOI: 10.7270/Q2KK994P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM30330
PNG
(Naphthoic acid-based analog, 1c)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2cc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)4-3-5-26(27)32)16-36-23-12-10-18(11-13-23)19-6-7-21-15-22(30(34)35)9-8-20(21)14-19/h3-15,17H,16H2,1-2H3,(H,34,35)
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n/an/an/an/a 45n/an/an/an/a



GSK



Assay Description
The cell-based assay measures the ligand-mediated luminescense resulting from FXR-induced transcription of a luciferase reporter. FXR and the lucifer...


Bioorg Med Chem Lett 18: 4339-43 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.073
BindingDB Entry DOI: 10.7270/Q2KK994P
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM30331
PNG
(Naphthoic acid-based analog, 1d)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2ccc(cc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)4-3-5-26(27)32)16-36-23-12-10-18(11-13-23)20-8-6-19-7-9-21(30(34)35)15-22(19)14-20/h3-15,17H,16H2,1-2H3,(H,34,35)
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n/an/an/an/a 500n/an/an/an/a



GSK



Assay Description
The cell-based assay measures the ligand-mediated luminescense resulting from FXR-induced transcription of a luciferase reporter. FXR and the lucifer...


Bioorg Med Chem Lett 18: 4339-43 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.073
BindingDB Entry DOI: 10.7270/Q2KK994P
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM30332
PNG
(Naphthoic acid-based analog, 1e)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2cccc(C(O)=O)c2c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-13-11-18(12-14-21)20-10-9-19-5-3-6-22(30(34)35)23(19)15-20/h3-15,17H,16H2,1-2H3,(H,34,35)
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n/an/an/an/a 3.30E+3n/an/an/an/a



GSK



Assay Description
The cell-based assay measures the ligand-mediated luminescense resulting from FXR-induced transcription of a luciferase reporter. FXR and the lucifer...


Bioorg Med Chem Lett 18: 4339-43 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.073
BindingDB Entry DOI: 10.7270/Q2KK994P
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM30333
PNG
(3-aryl isoxazole analog, 6b)
Show SMILES COc1ccccc1-c1noc(C(C)C)c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C29H26ClNO5/c1-18(2)28-24(27(31-36-28)23-9-4-5-10-26(23)34-3)17-35-22-14-13-20(25(30)16-22)12-11-19-7-6-8-21(15-19)29(32)33/h4-16,18H,17H2,1-3H3,(H,32,33)/b12-11+
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n/an/a 250n/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...


Bioorg Med Chem Lett 19: 2595-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.008
BindingDB Entry DOI: 10.7270/Q2FT8JCH
More data for this
Ligand-Target Pair
Bile acid 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...


Bioorg Med Chem Lett 19: 2595-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.008
BindingDB Entry DOI: 10.7270/Q2FT8JCH
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM30335
PNG
(3-aryl isoxazole analog, 6d | CHEMBL469135)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cncc1Cl
Show InChI InChI=1S/C27H21Cl3N2O4/c1-15(2)26-20(25(32-36-26)24-22(29)12-31-13-23(24)30)14-35-19-9-8-17(21(28)11-19)7-6-16-4-3-5-18(10-16)27(33)34/h3-13,15H,14H2,1-2H3,(H,33,34)/b7-6+
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n/an/a 690n/a 9.00E+3n/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...


Bioorg Med Chem Lett 19: 2595-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.008
BindingDB Entry DOI: 10.7270/Q2FT8JCH
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM30335
PNG
(3-aryl isoxazole analog, 6d | CHEMBL469135)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cncc1Cl
Show InChI InChI=1S/C27H21Cl3N2O4/c1-15(2)26-20(25(32-36-26)24-22(29)12-31-13-23(24)30)14-35-19-9-8-17(21(28)11-19)7-6-16-4-3-5-18(10-16)27(33)34/h3-13,15H,14H2,1-2H3,(H,33,34)/b7-6+
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n/an/an/an/a 150n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay


Bioorg Med Chem Lett 19: 2969-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.047
BindingDB Entry DOI: 10.7270/Q2JH3M27
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM30335
PNG
(3-aryl isoxazole analog, 6d | CHEMBL469135)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cncc1Cl
Show InChI InChI=1S/C27H21Cl3N2O4/c1-15(2)26-20(25(32-36-26)24-22(29)12-31-13-23(24)30)14-35-19-9-8-17(21(28)11-19)7-6-16-4-3-5-18(10-16)27(33)34/h3-13,15H,14H2,1-2H3,(H,33,34)/b7-6+
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n/an/an/an/a 52n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay


Bioorg Med Chem Lett 19: 2969-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.047
BindingDB Entry DOI: 10.7270/Q2JH3M27
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM30329
PNG
(Naphthoic acid-based analog, 1b)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(cccc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)
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n/an/an/an/a 87n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay


Bioorg Med Chem Lett 21: 1206-13 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM30329
PNG
(Naphthoic acid-based analog, 1b)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(cccc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)
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n/an/an/an/a 68n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression


Bioorg Med Chem Lett 21: 1206-13 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.089
BindingDB Entry DOI: 10.7270/Q27D2VDD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM30329
PNG
(Naphthoic acid-based analog, 1b)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(cccc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)
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n/an/an/an/a 87n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w...


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM30329
PNG
(Naphthoic acid-based analog, 1b)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(cccc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)
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n/an/an/an/a 68n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM50090939
PNG
(3-(2-{4-[3-(2,6-Dichloro-phenyl)-5-isopropyl-isoxa...)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(C)c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C29H25Cl2NO4/c1-17(2)28-23(27(32-36-28)26-24(30)8-5-9-25(26)31)16-35-22-13-12-20(18(3)14-22)11-10-19-6-4-7-21(15-19)29(33)34/h4-15,17H,16H2,1-3H3,(H,33,34)/b11-10+
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n/an/an/an/a 47n/an/an/an/a



Glaxo Wellcome Research & Development

Curated by ChEMBL


Assay Description
Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay


J Med Chem 43: 2971-4 (2000)


Article DOI: 10.1021/jm0002127
BindingDB Entry DOI: 10.7270/Q2HQ40M3
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM21711
PNG
(Isoxazole derivative, 11b | N,N-dibenzyl-3-[(E)-2-...)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(=O)N(Cc2ccccc2)Cc2ccccc2)c(Cl)c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C42H35Cl3N2O3/c1-28(2)41-35(40(46-50-41)39-36(43)17-10-18-37(39)44)27-49-34-22-21-32(38(45)24-34)20-19-29-15-9-16-33(23-29)42(48)47(25-30-11-5-3-6-12-30)26-31-13-7-4-8-14-31/h3-24,28H,25-27H2,1-2H3/b20-19+
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n/an/an/an/a 3.51E+4n/an/a7.237



University of Tokyo



Assay Description
Compounds were screened for agonist/antagonist activity on FXR-GAL4 chimeric receptors in transiently transfected HEK-293 cells. The EC50/IC50 values...


Bioorg Med Chem 15: 2587-600 (2007)


Article DOI: 10.1016/j.bmc.2007.01.046
BindingDB Entry DOI: 10.7270/Q21R6NSZ
More data for this
Ligand-Target Pair