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PubMed code 21459580

Compile data set for download or QSAR
Found 8 hits of 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
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50190597
PNG
(23-N-(carbocinnamyloxy)-3alpha,7alpha-dihydroxy-24...)
Show SMILES C[C@H](CCNC(=O)OC\C=C\c1ccccc1)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C33H49NO4/c1-22(15-18-34-31(37)38-19-7-10-23-8-5-4-6-9-23)26-11-12-27-30-28(14-17-33(26,27)3)32(2)16-13-25(35)20-24(32)21-29(30)36/h4-10,22,24-30,35-36H,11-21H2,1-3H3,(H,34,37)/b10-7+/t22-,24?,25-,26?,27?,28?,29-,30?,32+,33-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in NCI-H716 cells assessed as intracellular cAMP level by TR-FRET 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
Bile acid receptor FXR


(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)
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50342396
PNG
(23-N-(carbocinnamyloxy)-3alpha,7alpha-dihydroxy-6a...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCNC(=O)OC\C=C\c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C35H53NO4/c1-5-26-30-22-25(37)15-18-35(30,4)29-16-19-34(3)27(13-14-28(34)31(29)32(26)38)23(2)17-20-36-33(39)40-21-9-12-24-10-7-6-8-11-24/h6-12,23,25-32,37-38H,5,13-22H2,1-4H3,(H,36,39)/b12-9+/t23-,25-,26-,27-,28+,29+,30+,31+,32-,34-,35-/m1/s1
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n/an/an/an/a 5.50E+4n/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in NCI-H716 cells assessed as intracellular cAMP level by TR-FRET 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
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50190597
PNG
(23-N-(carbocinnamyloxy)-3alpha,7alpha-dihydroxy-24...)
Show SMILES C[C@H](CCNC(=O)OC\C=C\c1ccccc1)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C33H49NO4/c1-22(15-18-34-31(37)38-19-7-10-23-8-5-4-6-9-23)26-11-12-27-30-28(14-17-33(26,27)3)32(2)16-13-25(35)20-24(32)21-29(30)36/h4-10,22,24-30,35-36H,11-21H2,1-3H3,(H,34,37)/b10-7+/t22-,24?,25-,26?,27?,28?,29-,30?,32+,33-/m1/s1
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n/an/an/an/a 900n/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
Bile acid receptor FXR


(Homo sapiens (human))
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 2.10E+4n/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 FXR


(Homo sapiens (human))
BDBM50342396
PNG
(23-N-(carbocinnamyloxy)-3alpha,7alpha-dihydroxy-6a...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCNC(=O)OC\C=C\c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C35H53NO4/c1-5-26-30-22-25(37)15-18-35(30,4)29-16-19-34(3)27(13-14-28(34)31(29)32(26)38)23(2)17-20-36-33(39)40-21-9-12-24-10-7-6-8-11-24/h6-12,23,25-32,37-38H,5,13-22H2,1-4H3,(H,36,39)/b12-9+/t23-,25-,26-,27-,28+,29+,30+,31+,32-,34-,35-/m1/s1
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n/an/an/an/a 150n/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
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
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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PubMed
n/an/an/an/a 3.00E+4n/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in NCI-H716 cells assessed as intracellular cAMP level by TR-FRET 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
G-protein coupled bile acid receptor 1


(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 2.00E+4n/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in NCI-H716 cells assessed as intracellular cAMP level by TR-FRET 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
* indicates data uncertainty>20%