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PubMed code 24900463

Compile data set for download or QSAR
Found 15 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
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50388773
PNG
(CHEMBL2062553)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3C[C@@H](O)[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/C26H44O5/c1-5-16-18-12-15(27)8-10-25(18,3)17-9-11-26(4)19(22(17)24(16)31)13-20(28)23(26)14(2)6-7-21(29)30/h14-20,22-24,27-28,31H,5-13H2,1-4H3,(H,29,30)/p-1/t14-,15-,16-,17+,18+,19+,20-,22-,23+,24-,25-,26+/m1/s1
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n/an/an/an/a 2.20E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrs


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50300199
PNG
(6alpha-ethyl-23(S)-methyl-cholic acid | CHEMBL5676...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@H](C)C(O)=O)[C@@]3(C)[C@@H](O)C[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1
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n/an/an/an/a 820n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50388775
PNG
(CHEMBL2062551)
Show SMILES C[C@H](CCC([O-])=O)[C@H]1[C@H](O)C[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/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16+,17+,18-,19-,21-,22+,23+,24+/m1/s1
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n/an/an/an/a 1.60E+5n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50388772
PNG
(CHEMBL2062554)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[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/C26H44O5/c1-5-16-18-12-15(27)8-10-25(18,3)17-9-11-26(4)19(22(17)24(16)31)13-20(28)23(26)14(2)6-7-21(29)30/h14-20,22-24,27-28,31H,5-13H2,1-4H3,(H,29,30)/p-1/t14-,15-,16-,17+,18+,19+,20+,22-,23+,24-,25-,26+/m1/s1
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n/an/an/an/a 1.15E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrs


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50388774
PNG
(CHEMBL2062552)
Show SMILES C[C@H](CCC([O-])=O)[C@H]1[C@@H](O)C[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/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16+,17+,18-,19+,21-,22+,23+,24+/m1/s1
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n/an/an/an/a 5.50E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrs


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50300199
PNG
(6alpha-ethyl-23(S)-methyl-cholic acid | CHEMBL5676...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@H](C)C(O)=O)[C@@]3(C)[C@@H](O)C[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrs


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50236238
PNG
((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
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n/an/an/an/a 5.00E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50388774
PNG
(CHEMBL2062552)
Show SMILES C[C@H](CCC([O-])=O)[C@H]1[C@@H](O)C[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/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16+,17+,18-,19+,21-,22+,23+,24+/m1/s1
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n/an/an/an/a 2.50E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM21680
PNG
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
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]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
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n/an/an/an/a 1.36E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21680
PNG
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
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]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrs


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50388772
PNG
(CHEMBL2062554)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[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/C26H44O5/c1-5-16-18-12-15(27)8-10-25(18,3)17-9-11-26(4)19(22(17)24(16)31)13-20(28)23(26)14(2)6-7-21(29)30/h14-20,22-24,27-28,31H,5-13H2,1-4H3,(H,29,30)/p-1/t14-,15-,16-,17+,18+,19+,20+,22-,23+,24-,25-,26+/m1/s1
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n/an/an/an/a 650n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
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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n/an/an/an/a 6.70E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50388775
PNG
(CHEMBL2062551)
Show SMILES C[C@H](CCC([O-])=O)[C@H]1[C@H](O)C[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/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16+,17+,18-,19-,21-,22+,23+,24+/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrs


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50388773
PNG
(CHEMBL2062553)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3C[C@@H](O)[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/C26H44O5/c1-5-16-18-12-15(27)8-10-25(18,3)17-9-11-26(4)19(22(17)24(16)31)13-20(28)23(26)14(2)6-7-21(29)30/h14-20,22-24,27-28,31H,5-13H2,1-4H3,(H,29,30)/p-1/t14-,15-,16-,17+,18+,19+,20-,22-,23+,24-,25-,26+/m1/s1
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n/an/an/an/a 8.70E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
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 1.30E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrs


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%