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PDB code 1OSV

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 12 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 FXR

  (217/230 = 94%)
(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)

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

  (217/230 = 94%)
(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
Binding affinity for Farnesoid X Receptor (FXR)


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

  (217/230 = 94%)
(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)

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

  (217/230 = 94%)
(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)

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

  (217/230 = 94%)
(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)

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

  (217/230 = 94%)
(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)

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

  (217/230 = 94%)
(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)

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

  (217/230 = 94%)
(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)

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

  (217/230 = 94%)
(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)

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

  (217/230 = 94%)
(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)


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

  (217/230 = 94%)
(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)

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

  (217/230 = 94%)
(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)

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