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PDB code 1OT7

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 16 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
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

  (217/229 = 95%)
(Homo sapiens (Human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 361n/an/a7.237



University di Perugia



Assay Description
To evaluate FXR activity of compounds, COS1 (ATCC) cells were transfected with hFXR expression plasmid, mouse retinoid X receptor expression plasmid,...


J Med Chem 50: 4265-8 (2007)


Article DOI: 10.1021/jm070633p
BindingDB Entry DOI: 10.7270/Q2JS9NQ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor

  (217/229 = 95%)
(Homo sapiens (Human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 100n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin) assessed as recruitment of SRC1 peptide to FXR by FRET assay


J Med Chem 60: 5235-5266 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01287
BindingDB Entry DOI: 10.7270/Q2T43WDQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor

  (217/229 = 95%)
(Homo sapiens (Human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 98n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Binding affinity to FXR assessed as ligand-dependent SRC1 recruitment by FRET based co-activator assay


J Med Chem 49: 4208-15 (2006)


Article DOI: 10.1021/jm060294k
BindingDB Entry DOI: 10.7270/Q23779H2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor

  (217/229 = 95%)
(Homo sapiens (Human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 85n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin) by reporter gene assay


J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor

  (217/229 = 95%)
(Homo sapiens (Human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 9.90E+4n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin) by coactivator recruitment assay


J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor

  (217/229 = 95%)
(Homo sapiens (Human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 160n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...


J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor

  (217/229 = 95%)
(Homo sapiens (Human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 160n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human full length FXR expressed in HeLa cells cotransfected with pSG5-human RXR after 24 hrs by Dual-Glo luciferase reporter gene...


Bioorg Med Chem 23: 3490-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.035
BindingDB Entry DOI: 10.7270/Q27M09PP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor

  (217/229 = 95%)
(Homo sapiens (Human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 200n/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-fused FXR LBD assessed as coactivator interaction with receptor ligand binding domain by Alphascreen assay


Bioorg Med Chem 19: 2650-8 (2011)


Article DOI: 10.1016/j.bmc.2011.03.004
BindingDB Entry DOI: 10.7270/Q28W3DNP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor

  (217/229 = 95%)
(Homo sapiens (Human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 99n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Effective concentration against Farnesoid X receptor (FXR)


J Med Chem 45: 3569-72 (2002)


Article DOI: 10.1021/jm025529g
BindingDB Entry DOI: 10.7270/Q25D8SKG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor

  (217/229 = 95%)
(Homo sapiens (Human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 90n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Binding affinity for human Farnesoid X receptor in FRET assay


J Med Chem 47: 4559-69 (2004)


Article DOI: 10.1021/jm049904b
BindingDB Entry DOI: 10.7270/Q2JM2BD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor

  (217/229 = 95%)
(Homo sapiens (Human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 99n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Activation of human farnesoid X receptor


J Med Chem 48: 5383-403 (2005)


Article DOI: 10.1021/jm0582221
BindingDB Entry DOI: 10.7270/Q2N29XQ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor

  (217/229 = 95%)
(Homo sapiens (Human))
BDBM53721
PNG
((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
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>5.00E+4n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in COS1 cells by luciferase assay


J Med Chem 51: 1831-41 (2008)


Article DOI: 10.1021/jm7015864
BindingDB Entry DOI: 10.7270/Q2222VNJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor

  (217/229 = 95%)
(Homo sapiens (Human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 99n/an/an/an/a



Universita di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at FXR expressed in COS1 cells by cell-based bioluminescence assay


J Med Chem 52: 7958-61 (2009)


Article DOI: 10.1021/jm901390p
BindingDB Entry DOI: 10.7270/Q2TM7C1X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor

  (217/229 = 95%)
(Homo sapiens (Human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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US Patent
n/an/an/an/a 550n/an/an/an/a



ENANTA PHARMACEUTICALS, INC.

US Patent


Assay Description
The assay utilizes non-human mammalian cells, CHO (Chinese hamster ovary) cells engineered to express human NR1H4 protein (referred to as FXR). Repor...


US Patent US10144729 (2018)


Article DOI: 10.1021/jm070487n
BindingDB Entry DOI: 10.7270/Q29P33Q3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor

  (217/229 = 95%)
(Homo sapiens (Human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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US Patent
n/an/an/an/a 550n/an/an/an/a



Enanta Pharmaceuticals, Inc.

US Patent


Assay Description
The potency and efficacy of the compounds of the invention on TGR5 receptor was evaluated using in vitro assays which carried out using the express k...


US Patent US10208081 (2019)


Article DOI: 10.1021/jm060154a
BindingDB Entry DOI: 10.7270/Q2PV6NH9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor

  (217/229 = 95%)
(Homo sapiens (Human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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PubMed
n/an/an/an/a 99n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Binding affinity for Farnesoid X Receptor (FXR)


Bioorg Med Chem Lett 13: 1865-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00281-6
BindingDB Entry DOI: 10.7270/Q2Q52Q5J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output