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PubMed code 24666203

Compile data set for download or QSAR
Found 124 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))		BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/a 90n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS stimulation...

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50003477
PNG
(CHEMBL3234569)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCNCC1 |r|
Show InChI InChI=1S/C24H28F3N7O/c25-24(26,27)23-31-20(33-12-9-29-10-13-33)14-21(32-23)34-11-1-2-19(16-34)22(35)30-8-7-17-3-5-18(15-28)6-4-17/h3-6,14,19,29H,1-2,7-13,16H2,(H,30,35)/t19-/m1/s1
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n/an/a<100n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003573
PNG
(CHEMBL3234871)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r,wU:6.9,28.32,wD:3.2,(43.64,-56.93,;44.97,-56.16,;46.31,-56.93,;44.97,-54.62,;46.31,-53.85,;46.3,-52.3,;44.97,-51.54,;43.65,-52.32,;43.64,-53.85,;44.96,-50,;43.62,-49.23,;43.62,-47.69,;44.96,-46.92,;46.29,-47.69,;46.29,-49.23,;44.96,-45.38,;46.29,-44.61,;46.29,-43.07,;44.96,-42.3,;43.63,-43.07,;43.62,-44.61,;42.29,-42.3,;40.95,-43.07,;42.29,-40.76,;40.95,-41.53,;47.63,-42.3,;48.02,-40.81,;49.51,-41.22,;49.11,-42.7,;49.87,-44.04,;49.1,-45.37,;51.41,-44.04,;52.19,-42.71,;53.73,-42.72,;54.5,-41.38,;56.04,-41.4,;56.81,-40.07,;56.04,-38.73,;54.49,-38.73,;53.73,-40.06,;56.81,-37.4,;57.58,-36.07,)|
Show InChI InChI=1S/C31H30F3N5O3/c32-31(33,34)30-37-25(23-9-5-21(6-10-23)22-7-11-24(12-8-22)29(41)42)17-27(38-30)39-16-14-26(39)28(40)36-15-13-19-1-3-20(18-35)4-2-19/h1-6,9-10,17,22,24,26H,7-8,11-16H2,(H,36,40)(H,41,42)/t22-,24-,26-/m0/s1
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n/an/a 215n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS stimulation...

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50003562
PNG
(CHEMBL3234572)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(nc1)C#N)N1CCNCC1 |r|
Show InChI InChI=1S/C23H27F3N8O/c24-23(25,26)22-31-19(33-10-7-28-8-11-33)12-20(32-22)34-9-1-2-17(15-34)21(35)29-6-5-16-3-4-18(13-27)30-14-16/h3-4,12,14,17,28H,1-2,5-11,15H2,(H,29,35)/t17-/m1/s1
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n/an/a<300n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50003076
PNG
(CHEMBL3234574)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCCC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H30F3N7O/c1-33-12-14-34(15-13-33)21-16-22(32-24(31-21)25(26,27)28)35-11-3-2-4-20(35)23(36)30-10-9-18-5-7-19(17-29)8-6-18/h5-8,16,20H,2-4,9-15H2,1H3,(H,30,36)/t20-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50003286
PNG
(CHEMBL3234576)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C24H28F3N7O/c1-32-11-13-33(14-12-32)20-15-21(31-23(30-20)24(25,26)27)34-10-2-3-19(34)22(35)29-9-8-17-4-6-18(16-28)7-5-17/h4-7,15,19H,2-3,8-14H2,1H3,(H,29,35)/t19-/m1/s1
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n/an/a 700n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50003289
PNG
(CHEMBL3234578)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C23H26F3N7O/c1-31-10-12-32(13-11-31)19-14-20(30-22(29-19)23(24,25)26)33-9-7-18(33)21(34)28-8-6-16-2-4-17(15-27)5-3-16/h2-5,14,18H,6-13H2,1H3,(H,28,34)/t18-/m1/s1
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n/an/a 800n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50003559
PNG
(CHEMBL3234570)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCN(CC1)C1COC1 |r|
Show InChI InChI=1S/C27H32F3N7O2/c28-27(29,30)26-33-23(36-12-10-35(11-13-36)22-17-39-18-22)14-24(34-26)37-9-1-2-21(16-37)25(38)32-8-7-19-3-5-20(15-31)6-4-19/h3-6,14,21-22H,1-2,7-13,16-18H2,(H,32,38)/t21-/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50003336
PNG
(CHEMBL3234565)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)22-15-21(25(26,27)28)31-24(32-22)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Transcriptional regulator ERG


(Homo sapiens (Human))		BDBM50003336
PNG
(CHEMBL3234565)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)22-15-21(25(26,27)28)31-24(32-22)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp method

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50003283
PNG
(CHEMBL3234575)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C24H28F3N7O/c1-32-11-13-33(14-12-32)20-15-21(31-23(30-20)24(25,26)27)34-10-2-3-19(34)22(35)29-9-8-17-4-6-18(16-28)7-5-17/h4-7,15,19H,2-3,8-14H2,1H3,(H,29,35)/t19-/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Transcriptional regulator ERG


(Homo sapiens (Human))		BDBM50003076
PNG
(CHEMBL3234574)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCCC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H30F3N7O/c1-33-12-14-34(15-13-33)21-16-22(32-24(31-21)25(26,27)28)35-11-3-2-4-20(35)23(36)30-10-9-18-5-7-19(17-29)8-6-18/h5-8,16,20H,2-4,9-15H2,1H3,(H,30,36)/t20-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp method

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50003287
PNG
(CHEMBL3234577)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C23H26F3N7O/c1-31-10-12-32(13-11-31)19-14-20(30-22(29-19)23(24,25)26)33-9-7-18(33)21(34)28-8-6-16-2-4-17(15-27)5-3-16/h2-5,14,18H,6-13H2,1H3,(H,28,34)/t18-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Transcriptional regulator ERG


(Homo sapiens (Human))		BDBM50003334
PNG
(CHEMBL3234564)
Show SMILES CN1CCN(CC1)c1cc(C)nc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H33N7O/c1-19-16-23(31-14-12-30(2)13-15-31)29-25(28-19)32-11-3-4-22(18-32)24(33)27-10-9-20-5-7-21(17-26)8-6-20/h5-8,16,22H,3-4,9-15,18H2,1-2H3,(H,27,33)/t22-/m1/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp method

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Transcriptional regulator ERG


(Homo sapiens (Human))		BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp method

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Transcriptional regulator ERG


(Homo sapiens (Human))		BDBM50003477
PNG
(CHEMBL3234569)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCNCC1 |r|
Show InChI InChI=1S/C24H28F3N7O/c25-24(26,27)23-31-20(33-12-9-29-10-13-33)14-21(32-23)34-11-1-2-19(16-34)22(35)30-8-7-17-3-5-18(15-28)6-4-17/h3-6,14,19,29H,1-2,7-13,16H2,(H,30,35)/t19-/m1/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp method

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50003563
PNG
(CHEMBL3234573)
Show SMILES CCN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1cnc(nc1)C#N |r|
Show InChI InChI=1S/C24H30F3N9O/c1-2-34-8-10-35(11-9-34)20-12-21(33-23(32-20)24(25,26)27)36-7-3-4-18(16-36)22(37)29-6-5-17-14-30-19(13-28)31-15-17/h12,14-15,18H,2-11,16H2,1H3,(H,29,37)/t18-/m1/s1
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n/an/a 5.20E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Transcriptional regulator ERG


(Homo sapiens (Human))		BDBM50003286
PNG
(CHEMBL3234576)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C24H28F3N7O/c1-32-11-13-33(14-12-32)20-15-21(31-23(30-20)24(25,26)27)34-10-2-3-19(34)22(35)29-9-8-17-4-6-18(16-28)7-5-17/h4-7,15,19H,2-3,8-14H2,1H3,(H,29,35)/t19-/m1/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp method

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Transcriptional regulator ERG


(Homo sapiens (Human))		BDBM50003289
PNG
(CHEMBL3234578)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C23H26F3N7O/c1-31-10-12-32(13-11-31)19-14-20(30-22(29-19)23(24,25)26)33-9-7-18(33)21(34)28-8-6-16-2-4-17(15-27)5-3-16/h2-5,14,18H,6-13H2,1H3,(H,28,34)/t18-/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp method

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50003337
PNG
(CHEMBL3234566)
Show SMILES CN1CCN(CC1)c1nc(nc(C)c1F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H32FN7O/c1-18-22(26)23(32-14-12-31(2)13-15-32)30-25(29-18)33-11-3-4-21(17-33)24(34)28-10-9-19-5-7-20(16-27)8-6-19/h5-8,21H,3-4,9-15,17H2,1-2H3,(H,28,34)/t21-/m1/s1
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n/an/a 7.60E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50003291
PNG
(CHEMBL3234579)
Show SMILES CCN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(nc1)C#N |r|
Show InChI InChI=1S/C23H27F3N8O/c1-2-32-9-11-33(12-10-32)19-13-20(31-22(30-19)23(24,25)26)34-8-6-18(34)21(35)28-7-5-16-3-4-17(14-27)29-15-16/h3-4,13,15,18H,2,5-12H2,1H3,(H,28,35)/t18-/m0/s1
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n/an/a 7.80E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Transcriptional regulator ERG


(Homo sapiens (Human))		BDBM50003287
PNG
(CHEMBL3234577)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C23H26F3N7O/c1-31-10-12-32(13-11-31)19-14-20(30-22(29-19)23(24,25)26)33-9-7-18(33)21(34)28-8-6-16-2-4-17(15-27)5-3-16/h2-5,14,18H,6-13H2,1H3,(H,28,34)/t18-/m0/s1
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n/an/a 9.80E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp method

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50003561
PNG
(CHEMBL3234571)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(nc1)C#N |r|
Show InChI InChI=1S/C24H29F3N8O/c1-33-9-11-34(12-10-33)20-13-21(32-23(31-20)24(25,26)27)35-8-2-3-18(16-35)22(36)29-7-6-17-4-5-19(14-28)30-15-17/h4-5,13,15,18H,2-3,6-12,16H2,1H3,(H,29,36)/t18-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Transcriptional regulator ERG


(Homo sapiens (Human))		BDBM50003283
PNG
(CHEMBL3234575)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C24H28F3N7O/c1-32-11-13-33(14-12-32)20-15-21(31-23(30-20)24(25,26)27)34-10-2-3-19(34)22(35)29-9-8-17-4-6-18(16-28)7-5-17/h4-7,15,19H,2-3,8-14H2,1H3,(H,29,35)/t19-/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp method

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Transcriptional regulator ERG


(Homo sapiens (Human))		BDBM50003563
PNG
(CHEMBL3234573)
Show SMILES CCN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1cnc(nc1)C#N |r|
Show InChI InChI=1S/C24H30F3N9O/c1-2-34-8-10-35(11-9-34)20-12-21(33-23(32-20)24(25,26)27)36-7-3-4-18(16-36)22(37)29-6-5-17-14-30-19(13-28)31-15-17/h12,14-15,18H,2-11,16H2,1H3,(H,29,37)/t18-/m1/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp method

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Transcriptional regulator ERG


(Homo sapiens (Human))		BDBM50003562
PNG
(CHEMBL3234572)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(nc1)C#N)N1CCNCC1 |r|
Show InChI InChI=1S/C23H27F3N8O/c24-23(25,26)22-31-19(33-10-7-28-8-11-33)12-20(32-22)34-9-1-2-17(15-34)21(35)29-6-5-16-3-4-18(13-27)30-14-16/h3-4,12,14,17,28H,1-2,5-11,15H2,(H,29,35)/t17-/m1/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp method

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50003573
PNG
(CHEMBL3234871)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r,wU:6.9,28.32,wD:3.2,(43.64,-56.93,;44.97,-56.16,;46.31,-56.93,;44.97,-54.62,;46.31,-53.85,;46.3,-52.3,;44.97,-51.54,;43.65,-52.32,;43.64,-53.85,;44.96,-50,;43.62,-49.23,;43.62,-47.69,;44.96,-46.92,;46.29,-47.69,;46.29,-49.23,;44.96,-45.38,;46.29,-44.61,;46.29,-43.07,;44.96,-42.3,;43.63,-43.07,;43.62,-44.61,;42.29,-42.3,;40.95,-43.07,;42.29,-40.76,;40.95,-41.53,;47.63,-42.3,;48.02,-40.81,;49.51,-41.22,;49.11,-42.7,;49.87,-44.04,;49.1,-45.37,;51.41,-44.04,;52.19,-42.71,;53.73,-42.72,;54.5,-41.38,;56.04,-41.4,;56.81,-40.07,;56.04,-38.73,;54.49,-38.73,;53.73,-40.06,;56.81,-37.4,;57.58,-36.07,)|
Show InChI InChI=1S/C31H30F3N5O3/c32-31(33,34)30-37-25(23-9-5-21(6-10-23)22-7-11-24(12-8-22)29(41)42)17-27(38-30)39-16-14-26(39)28(40)36-15-13-19-1-3-20(18-35)4-2-19/h1-6,9-10,17,22,24,26H,7-8,11-16H2,(H,36,40)(H,41,42)/t22-,24-,26-/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50003573
PNG
(CHEMBL3234871)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r,wU:6.9,28.32,wD:3.2,(43.64,-56.93,;44.97,-56.16,;46.31,-56.93,;44.97,-54.62,;46.31,-53.85,;46.3,-52.3,;44.97,-51.54,;43.65,-52.32,;43.64,-53.85,;44.96,-50,;43.62,-49.23,;43.62,-47.69,;44.96,-46.92,;46.29,-47.69,;46.29,-49.23,;44.96,-45.38,;46.29,-44.61,;46.29,-43.07,;44.96,-42.3,;43.63,-43.07,;43.62,-44.61,;42.29,-42.3,;40.95,-43.07,;42.29,-40.76,;40.95,-41.53,;47.63,-42.3,;48.02,-40.81,;49.51,-41.22,;49.11,-42.7,;49.87,-44.04,;49.1,-45.37,;51.41,-44.04,;52.19,-42.71,;53.73,-42.72,;54.5,-41.38,;56.04,-41.4,;56.81,-40.07,;56.04,-38.73,;54.49,-38.73,;53.73,-40.06,;56.81,-37.4,;57.58,-36.07,)|
Show InChI InChI=1S/C31H30F3N5O3/c32-31(33,34)30-37-25(23-9-5-21(6-10-23)22-7-11-24(12-8-22)29(41)42)17-27(38-30)39-16-14-26(39)28(40)36-15-13-19-1-3-20(18-35)4-2-19/h1-6,9-10,17,22,24,26H,7-8,11-16H2,(H,36,40)(H,41,42)/t22-,24-,26-/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Transcriptional regulator ERG


(Homo sapiens (Human))		BDBM50003561
PNG
(CHEMBL3234571)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(nc1)C#N |r|
Show InChI InChI=1S/C24H29F3N8O/c1-33-9-11-34(12-10-33)20-13-21(32-23(31-20)24(25,26)27)35-8-2-3-18(16-35)22(36)29-7-6-17-4-5-19(14-28)30-15-17/h4-5,13,15,18H,2-3,6-12,16H2,1H3,(H,29,36)/t18-/m1/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp method

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50003573
PNG
(CHEMBL3234871)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r,wU:6.9,28.32,wD:3.2,(43.64,-56.93,;44.97,-56.16,;46.31,-56.93,;44.97,-54.62,;46.31,-53.85,;46.3,-52.3,;44.97,-51.54,;43.65,-52.32,;43.64,-53.85,;44.96,-50,;43.62,-49.23,;43.62,-47.69,;44.96,-46.92,;46.29,-47.69,;46.29,-49.23,;44.96,-45.38,;46.29,-44.61,;46.29,-43.07,;44.96,-42.3,;43.63,-43.07,;43.62,-44.61,;42.29,-42.3,;40.95,-43.07,;42.29,-40.76,;40.95,-41.53,;47.63,-42.3,;48.02,-40.81,;49.51,-41.22,;49.11,-42.7,;49.87,-44.04,;49.1,-45.37,;51.41,-44.04,;52.19,-42.71,;53.73,-42.72,;54.5,-41.38,;56.04,-41.4,;56.81,-40.07,;56.04,-38.73,;54.49,-38.73,;53.73,-40.06,;56.81,-37.4,;57.58,-36.07,)|
Show InChI InChI=1S/C31H30F3N5O3/c32-31(33,34)30-37-25(23-9-5-21(6-10-23)22-7-11-24(12-8-22)29(41)42)17-27(38-30)39-16-14-26(39)28(40)36-15-13-19-1-3-20(18-35)4-2-19/h1-6,9-10,17,22,24,26H,7-8,11-16H2,(H,36,40)(H,41,42)/t22-,24-,26-/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50003338
PNG
(CHEMBL3234567)
Show SMILES CN1CCN(CC1)c1cc(nc(C)n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H33N7O/c1-19-28-23(31-14-12-30(2)13-15-31)16-24(29-19)32-11-3-4-22(18-32)25(33)27-10-9-20-5-7-21(17-26)8-6-20/h5-8,16,22H,3-4,9-15,18H2,1-2H3,(H,27,33)/t22-/m1/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50003334
PNG
(CHEMBL3234564)
Show SMILES CN1CCN(CC1)c1cc(C)nc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H33N7O/c1-19-16-23(31-14-12-30(2)13-15-31)29-25(28-19)32-11-3-4-22(18-32)24(33)27-10-9-20-5-7-21(17-26)8-6-20/h5-8,16,22H,3-4,9-15,18H2,1-2H3,(H,27,33)/t22-/m1/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Transcriptional regulator ERG


(Homo sapiens (Human))		BDBM50003573
PNG
(CHEMBL3234871)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r,wU:6.9,28.32,wD:3.2,(43.64,-56.93,;44.97,-56.16,;46.31,-56.93,;44.97,-54.62,;46.31,-53.85,;46.3,-52.3,;44.97,-51.54,;43.65,-52.32,;43.64,-53.85,;44.96,-50,;43.62,-49.23,;43.62,-47.69,;44.96,-46.92,;46.29,-47.69,;46.29,-49.23,;44.96,-45.38,;46.29,-44.61,;46.29,-43.07,;44.96,-42.3,;43.63,-43.07,;43.62,-44.61,;42.29,-42.3,;40.95,-43.07,;42.29,-40.76,;40.95,-41.53,;47.63,-42.3,;48.02,-40.81,;49.51,-41.22,;49.11,-42.7,;49.87,-44.04,;49.1,-45.37,;51.41,-44.04,;52.19,-42.71,;53.73,-42.72,;54.5,-41.38,;56.04,-41.4,;56.81,-40.07,;56.04,-38.73,;54.49,-38.73,;53.73,-40.06,;56.81,-37.4,;57.58,-36.07,)|
Show InChI InChI=1S/C31H30F3N5O3/c32-31(33,34)30-37-25(23-9-5-21(6-10-23)22-7-11-24(12-8-22)29(41)42)17-27(38-30)39-16-14-26(39)28(40)36-15-13-19-1-3-20(18-35)4-2-19/h1-6,9-10,17,22,24,26H,7-8,11-16H2,(H,36,40)(H,41,42)/t22-,24-,26-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp method

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Transcriptional regulator ERG


(Homo sapiens (Human))		BDBM50003559
PNG
(CHEMBL3234570)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCN(CC1)C1COC1 |r|
Show InChI InChI=1S/C27H32F3N7O2/c28-27(29,30)26-33-23(36-12-10-35(11-13-36)22-17-39-18-22)14-24(34-26)37-9-1-2-21(16-37)25(38)32-8-7-19-3-5-20(15-31)6-4-19/h3-6,14,21-22H,1-2,7-13,16-18H2,(H,32,38)/t21-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp method

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Transcriptional regulator ERG


(Homo sapiens (Human))		BDBM50003291
PNG
(CHEMBL3234579)
Show SMILES CCN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(nc1)C#N |r|
Show InChI InChI=1S/C23H27F3N8O/c1-2-32-9-11-33(12-10-32)19-13-20(31-22(30-19)23(24,25)26)34-8-6-18(34)21(35)28-7-5-16-3-4-17(14-27)29-15-16/h3-4,13,15,18H,2,5-12H2,1H3,(H,28,35)/t18-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp method

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003076
PNG
(CHEMBL3234574)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCCC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H30F3N7O/c1-33-12-14-34(15-13-33)21-16-22(32-24(31-21)25(26,27)28)35-11-3-2-4-20(35)23(36)30-10-9-18-5-7-19(17-29)8-6-18/h5-8,16,20H,2-4,9-15H2,1H3,(H,30,36)/t20-/m0/s1
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n/an/an/an/a 20n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003291
PNG
(CHEMBL3234579)
Show SMILES CCN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(nc1)C#N |r|
Show InChI InChI=1S/C23H27F3N8O/c1-2-32-9-11-33(12-10-32)19-13-20(31-22(30-19)23(24,25)26)34-8-6-18(34)21(35)28-7-5-16-3-4-17(14-27)29-15-16/h3-4,13,15,18H,2,5-12H2,1H3,(H,28,35)/t18-/m0/s1
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n/an/an/an/a 19n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003308
PNG
(CHEMBL3234556)
Show SMILES Clc1ccc(CCNC(=O)[C@@H]2CCCN(C2)c2ccccn2)cc1 |r|
Show InChI InChI=1S/C19H22ClN3O/c20-17-8-6-15(7-9-17)10-12-22-19(24)16-4-3-13-23(14-16)18-5-1-2-11-21-18/h1-2,5-9,11,16H,3-4,10,12-14H2,(H,22,24)/t16-/m1/s1
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n/an/an/an/a 1.40E+3n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003310
PNG
(CHEMBL3234558)
Show SMILES Cc1nccc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C19H23ClN4O/c1-14-21-11-9-18(23-14)24-12-2-3-16(13-24)19(25)22-10-8-15-4-6-17(20)7-5-15/h4-7,9,11,16H,2-3,8,10,12-13H2,1H3,(H,22,25)/t16-/m1/s1
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n/an/an/an/a 120n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003311
PNG
(CHEMBL3234559)
Show SMILES Cc1cccc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C20H24ClN3O/c1-15-4-2-6-19(23-15)24-13-3-5-17(14-24)20(25)22-12-11-16-7-9-18(21)10-8-16/h2,4,6-10,17H,3,5,11-14H2,1H3,(H,22,25)/t17-/m1/s1
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n/an/an/an/a 720n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003312
PNG
(CHEMBL3234560)
Show SMILES Cc1ccnc(c1)N1CCC[C@H](C1)C(=O)NCCc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C20H24ClN3O/c1-15-8-10-22-19(13-15)24-12-2-3-17(14-24)20(25)23-11-9-16-4-6-18(21)7-5-16/h4-8,10,13,17H,2-3,9,11-12,14H2,1H3,(H,23,25)/t17-/m1/s1
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n/an/an/an/a 4.89E+3n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003287
PNG
(CHEMBL3234577)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C23H26F3N7O/c1-31-10-12-32(13-11-31)19-14-20(30-22(29-19)23(24,25)26)33-9-7-18(33)21(34)28-8-6-16-2-4-17(15-27)5-3-16/h2-5,14,18H,6-13H2,1H3,(H,28,34)/t18-/m0/s1
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n/an/an/an/a 2n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003564
PNG
(CHEMBL3234548)
Show SMILES Clc1ccc(CCNC(=O)[C@H]2CCCN(C2)c2ncccn2)cc1 |r|
Show InChI InChI=1S/C18H21ClN4O/c19-16-6-4-14(5-7-16)8-11-20-17(24)15-3-1-12-23(13-15)18-21-9-2-10-22-18/h2,4-7,9-10,15H,1,3,8,11-13H2,(H,20,24)/t15-/m0/s1
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n/an/an/an/a>8.00E+4n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/an/an/a 296n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 in mouse GLUTag cells assessed as secretion of GLP-1 after 2 hrs by HEK293 cell-based luciferase reporter gene assay in pres...

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003305
PNG
(CHEMBL3234553)
Show SMILES Cc1ccc(CCNC(=O)[C@@H]2CCCN(C2)c2ncccn2)cc1 |r|
Show InChI InChI=1S/C19H24N4O/c1-15-5-7-16(8-6-15)9-12-20-18(24)17-4-2-13-23(14-17)19-21-10-3-11-22-19/h3,5-8,10-11,17H,2,4,9,12-14H2,1H3,(H,20,24)/t17-/m1/s1
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n/an/an/an/a 4.30E+3n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003293
PNG
(CHEMBL3234546)
Show SMILES Clc1ccc(CCNC(=O)C2CCCN(C2)c2ncccn2)cc1
Show InChI InChI=1S/C18H21ClN4O/c19-16-6-4-14(5-7-16)8-11-20-17(24)15-3-1-12-23(13-15)18-21-9-2-10-22-18/h2,4-7,9-10,15H,1,3,8,11-13H2,(H,20,24)
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n/an/an/an/a 1.29E+3n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003305
PNG
(CHEMBL3234553)
Show SMILES Cc1ccc(CCNC(=O)[C@@H]2CCCN(C2)c2ncccn2)cc1 |r|
Show InChI InChI=1S/C19H24N4O/c1-15-5-7-16(8-6-15)9-12-20-18(24)17-4-2-13-23(14-17)19-21-10-3-11-22-19/h3,5-8,10-11,17H,2,4,9,12-14H2,1H3,(H,20,24)/t17-/m1/s1
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n/an/an/an/a 2.17E+3n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003565
PNG
(CHEMBL3234580)
Show SMILES OC(=O)C1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C26H29F3N6O3/c27-26(28,29)25-32-21(34-12-8-19(9-13-34)24(37)38)14-22(33-25)35-11-1-2-20(16-35)23(36)31-10-7-17-3-5-18(15-30)6-4-17/h3-6,14,19-20H,1-2,7-13,16H2,(H,31,36)(H,37,38)/t20-/m1/s1
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n/an/an/an/a 26n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003567
PNG
(CHEMBL3234582)
Show SMILES OC(=O)Cc1ccc(OC2CCN(CC2)c2cc(nc(n2)C(F)(F)F)N2CCC[C@H](C2)C(=O)NCCc2ccc(cc2)C#N)cc1 |r|
Show InChI InChI=1S/C33H35F3N6O4/c34-33(35,36)32-39-28(41-16-12-27(13-17-41)46-26-9-7-23(8-10-26)18-30(43)44)19-29(40-32)42-15-1-2-25(21-42)31(45)38-14-11-22-3-5-24(20-37)6-4-22/h3-10,19,25,27H,1-2,11-18,21H2,(H,38,45)(H,43,44)/t25-/m1/s1
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n/an/an/an/a 14n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003568
PNG
(CHEMBL3234583)
Show SMILES OC(=O)Cc1ccc(OC2CCN(CC2)c2cc(nc(n2)C(F)(F)F)N2CC[C@H]2C(=O)NCCc2ccc(cc2)C#N)cc1 |r|
Show InChI InChI=1S/C31H31F3N6O4/c32-31(33,34)30-37-26(39-14-10-24(11-15-39)44-23-7-5-21(6-8-23)17-28(41)42)18-27(38-30)40-16-12-25(40)29(43)36-13-9-20-1-3-22(19-35)4-2-20/h1-8,18,24-25H,9-17H2,(H,36,43)(H,41,42)/t25-/m0/s1
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n/an/an/an/a 30n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003572
PNG
(CHEMBL3234870)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C31H24F3N5O3/c32-31(33,34)30-37-25(23-9-5-21(6-10-23)22-7-11-24(12-8-22)29(41)42)17-27(38-30)39-16-14-26(39)28(40)36-15-13-19-1-3-20(18-35)4-2-19/h1-12,17,26H,13-16H2,(H,36,40)(H,41,42)/t26-/m0/s1
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n/an/an/an/a 25n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003567
PNG
(CHEMBL3234582)
Show SMILES OC(=O)Cc1ccc(OC2CCN(CC2)c2cc(nc(n2)C(F)(F)F)N2CCC[C@H](C2)C(=O)NCCc2ccc(cc2)C#N)cc1 |r|
Show InChI InChI=1S/C33H35F3N6O4/c34-33(35,36)32-39-28(41-16-12-27(13-17-41)46-26-9-7-23(8-10-26)18-30(43)44)19-29(40-32)42-15-1-2-25(21-42)31(45)38-14-11-22-3-5-24(20-37)6-4-22/h3-10,19,25,27H,1-2,11-18,21H2,(H,38,45)(H,43,44)/t25-/m1/s1
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n/an/an/an/a 2n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003569
PNG
(CHEMBL3234868)
Show SMILES OC(=O)c1ccc(OC2CCN(CC2)c2cc(nc(n2)C(F)(F)F)N2CC[C@H]2C(=O)NCCc2ccc(cc2)C#N)cc1 |r|
Show InChI InChI=1S/C30H29F3N6O4/c31-30(32,33)29-36-25(38-14-10-23(11-15-38)43-22-7-5-21(6-8-22)28(41)42)17-26(37-29)39-16-12-24(39)27(40)35-13-9-19-1-3-20(18-34)4-2-19/h1-8,17,23-24H,9-16H2,(H,35,40)(H,41,42)/t24-/m0/s1
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n/an/an/an/a 1n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003332
PNG
(CHEMBL3234562)
Show SMILES FC(F)(F)c1ccnc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C20H20F3N5O/c21-20(22,23)17-8-10-26-19(27-17)28-11-1-2-16(13-28)18(29)25-9-7-14-3-5-15(12-24)6-4-14/h3-6,8,10,16H,1-2,7,9,11,13H2,(H,25,29)/t16-/m1/s1
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n/an/an/an/a 17n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003333
PNG
(CHEMBL3234563)
Show SMILES FC(F)(F)c1nccc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C20H20F3N5O/c21-20(22,23)19-26-10-8-17(27-19)28-11-1-2-16(13-28)18(29)25-9-7-14-3-5-15(12-24)6-4-14/h3-6,8,10,16H,1-2,7,9,11,13H2,(H,25,29)/t16-/m1/s1
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n/an/an/an/a 140n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003336
PNG
(CHEMBL3234565)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)22-15-21(25(26,27)28)31-24(32-22)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/an/an/a 2n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/an/an/a 3n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003287
PNG
(CHEMBL3234577)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C23H26F3N7O/c1-31-10-12-32(13-11-31)19-14-20(30-22(29-19)23(24,25)26)33-9-7-18(33)21(34)28-8-6-16-2-4-17(15-27)5-3-16/h2-5,14,18H,6-13H2,1H3,(H,28,34)/t18-/m0/s1
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n/an/an/an/a 4n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003295
PNG
(CHEMBL3234549)
Show SMILES Cc1ccnc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C19H23ClN4O/c1-14-8-10-22-19(23-14)24-12-2-3-16(13-24)18(25)21-11-9-15-4-6-17(20)7-5-15/h4-8,10,16H,2-3,9,11-13H2,1H3,(H,21,25)/t16-/m1/s1
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n/an/an/an/a 140n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003306
PNG
(CHEMBL3234554)
Show SMILES Fc1cnc(nc1)N1CCC[C@H](C1)C(=O)NCCc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C18H20ClFN4O/c19-15-5-3-13(4-6-15)7-8-21-17(25)14-2-1-9-24(12-14)18-22-10-16(20)11-23-18/h3-6,10-11,14H,1-2,7-9,12H2,(H,21,25)/t14-/m1/s1
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n/an/an/an/a 160n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003336
PNG
(CHEMBL3234565)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)22-15-21(25(26,27)28)31-24(32-22)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/an/an/a 3n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003477
PNG
(CHEMBL3234569)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCNCC1 |r|
Show InChI InChI=1S/C24H28F3N7O/c25-24(26,27)23-31-20(33-12-9-29-10-13-33)14-21(32-23)34-11-1-2-19(16-34)22(35)30-8-7-17-3-5-18(15-28)6-4-17/h3-6,14,19,29H,1-2,7-13,16H2,(H,30,35)/t19-/m1/s1
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n/an/an/an/a 13n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003563
PNG
(CHEMBL3234573)
Show SMILES CCN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1cnc(nc1)C#N |r|
Show InChI InChI=1S/C24H30F3N9O/c1-2-34-8-10-35(11-9-34)20-12-21(33-23(32-20)24(25,26)27)36-7-3-4-18(16-36)22(37)29-6-5-17-14-30-19(13-28)31-15-17/h12,14-15,18H,2-11,16H2,1H3,(H,29,37)/t18-/m1/s1
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n/an/an/an/a 17n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003569
PNG
(CHEMBL3234868)
Show SMILES OC(=O)c1ccc(OC2CCN(CC2)c2cc(nc(n2)C(F)(F)F)N2CC[C@H]2C(=O)NCCc2ccc(cc2)C#N)cc1 |r|
Show InChI InChI=1S/C30H29F3N6O4/c31-30(32,33)29-36-25(38-14-10-23(11-15-38)43-22-7-5-21(6-8-22)28(41)42)17-26(37-29)39-16-12-24(39)27(40)35-13-9-19-1-3-20(18-34)4-2-19/h1-8,17,23-24H,9-16H2,(H,35,40)(H,41,42)/t24-/m0/s1
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n/an/an/an/a 18n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003570
PNG
(CHEMBL3234869)
Show SMILES COc1cc(ccc1C(O)=O)C1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C31H31F3N6O4/c1-44-25-16-22(6-7-23(25)29(42)43)21-9-13-39(14-10-21)26-17-27(38-30(37-26)31(32,33)34)40-15-11-24(40)28(41)36-12-8-19-2-4-20(18-35)5-3-19/h2-7,16-17,21,24H,8-15H2,1H3,(H,36,41)(H,42,43)/t24-/m0/s1
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n/an/an/an/a 11n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003568
PNG
(CHEMBL3234583)
Show SMILES OC(=O)Cc1ccc(OC2CCN(CC2)c2cc(nc(n2)C(F)(F)F)N2CC[C@H]2C(=O)NCCc2ccc(cc2)C#N)cc1 |r|
Show InChI InChI=1S/C31H31F3N6O4/c32-31(33,34)30-37-26(39-14-10-24(11-15-39)44-23-7-5-21(6-8-23)17-28(41)42)18-27(38-30)40-16-12-25(40)29(43)36-13-9-20-1-3-22(19-35)4-2-20/h1-8,18,24-25H,9-17H2,(H,36,43)(H,41,42)/t25-/m0/s1
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n/an/an/an/a 2n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003306
PNG
(CHEMBL3234554)
Show SMILES Fc1cnc(nc1)N1CCC[C@H](C1)C(=O)NCCc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C18H20ClFN4O/c19-15-5-3-13(4-6-15)7-8-21-17(25)14-2-1-9-24(12-14)18-22-10-16(20)11-23-18/h3-6,10-11,14H,1-2,7-9,12H2,(H,21,25)/t14-/m1/s1
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n/an/an/an/a 95n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003312
PNG
(CHEMBL3234560)
Show SMILES Cc1ccnc(c1)N1CCC[C@H](C1)C(=O)NCCc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C20H24ClN3O/c1-15-8-10-22-19(13-15)24-12-2-3-17(14-24)20(25)23-11-9-16-4-6-18(21)7-5-16/h4-8,10,13,17H,2-3,9,11-12,14H2,1H3,(H,23,25)/t17-/m1/s1
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n/an/an/an/a 930n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003477
PNG
(CHEMBL3234569)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCNCC1 |r|
Show InChI InChI=1S/C24H28F3N7O/c25-24(26,27)23-31-20(33-12-9-29-10-13-33)14-21(32-23)34-11-1-2-19(16-34)22(35)30-8-7-17-3-5-18(15-28)6-4-17/h3-6,14,19,29H,1-2,7-13,16H2,(H,30,35)/t19-/m1/s1
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n/an/an/an/a 14n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003559
PNG
(CHEMBL3234570)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCN(CC1)C1COC1 |r|
Show InChI InChI=1S/C27H32F3N7O2/c28-27(29,30)26-33-23(36-12-10-35(11-13-36)22-17-39-18-22)14-24(34-26)37-9-1-2-21(16-37)25(38)32-8-7-19-3-5-20(15-31)6-4-19/h3-6,14,21-22H,1-2,7-13,16-18H2,(H,32,38)/t21-/m1/s1
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n/an/an/an/a 1n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003561
PNG
(CHEMBL3234571)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(nc1)C#N |r|
Show InChI InChI=1S/C24H29F3N8O/c1-33-9-11-34(12-10-33)20-13-21(32-23(31-20)24(25,26)27)35-8-2-3-18(16-35)22(36)29-7-6-17-4-5-19(14-28)30-15-17/h4-5,13,15,18H,2-3,6-12,16H2,1H3,(H,29,36)/t18-/m1/s1
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n/an/an/an/a 6n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003562
PNG
(CHEMBL3234572)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(nc1)C#N)N1CCNCC1 |r|
Show InChI InChI=1S/C23H27F3N8O/c24-23(25,26)22-31-19(33-10-7-28-8-11-33)12-20(32-22)34-9-1-2-17(15-34)21(35)29-6-5-16-3-4-18(13-27)30-14-16/h3-4,12,14,17,28H,1-2,5-11,15H2,(H,29,35)/t17-/m1/s1
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n/an/an/an/a 63n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003328
PNG
(CHEMBL3234561)
Show SMILES Cc1nc(ncc1F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C20H22FN5O/c1-14-18(21)12-24-20(25-14)26-10-2-3-17(13-26)19(27)23-9-8-15-4-6-16(11-22)7-5-15/h4-7,12,17H,2-3,8-10,13H2,1H3,(H,23,27)/t17-/m1/s1
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n/an/an/an/a 63n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003332
PNG
(CHEMBL3234562)
Show SMILES FC(F)(F)c1ccnc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C20H20F3N5O/c21-20(22,23)17-8-10-26-19(27-17)28-11-1-2-16(13-28)18(29)25-9-7-14-3-5-15(12-24)6-4-14/h3-6,8,10,16H,1-2,7,9,11,13H2,(H,25,29)/t16-/m1/s1
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n/an/an/an/a 130n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003337
PNG
(CHEMBL3234566)
Show SMILES CN1CCN(CC1)c1nc(nc(C)c1F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H32FN7O/c1-18-22(26)23(32-14-12-31(2)13-15-32)30-25(29-18)33-11-3-4-21(17-33)24(34)28-10-9-19-5-7-20(16-27)8-6-19/h5-8,21H,3-4,9-15,17H2,1-2H3,(H,28,34)/t21-/m1/s1
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n/an/an/an/a 11n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003338
PNG
(CHEMBL3234567)
Show SMILES CN1CCN(CC1)c1cc(nc(C)n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H33N7O/c1-19-28-23(31-14-12-30(2)13-15-31)16-24(29-19)32-11-3-4-22(18-32)25(33)27-10-9-20-5-7-21(17-26)8-6-20/h5-8,16,22H,3-4,9-15,18H2,1-2H3,(H,27,33)/t22-/m1/s1
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n/an/an/an/a 170n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003076
PNG
(CHEMBL3234574)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCCC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H30F3N7O/c1-33-12-14-34(15-13-33)21-16-22(32-24(31-21)25(26,27)28)35-11-3-2-4-20(35)23(36)30-10-9-18-5-7-19(17-29)8-6-18/h5-8,16,20H,2-4,9-15H2,1H3,(H,30,36)/t20-/m0/s1
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n/an/an/an/a 31n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003286
PNG
(CHEMBL3234576)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C24H28F3N7O/c1-32-11-13-33(14-12-32)20-15-21(31-23(30-20)24(25,26)27)34-10-2-3-19(34)22(35)29-9-8-17-4-6-18(16-28)7-5-17/h4-7,15,19H,2-3,8-14H2,1H3,(H,29,35)/t19-/m1/s1
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n/an/an/an/a 160n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003291
PNG
(CHEMBL3234579)
Show SMILES CCN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(nc1)C#N |r|
Show InChI InChI=1S/C23H27F3N8O/c1-2-32-9-11-33(12-10-32)19-13-20(31-22(30-19)23(24,25)26)34-8-6-18(34)21(35)28-7-5-16-3-4-17(14-27)29-15-16/h3-4,13,15,18H,2,5-12H2,1H3,(H,28,35)/t18-/m0/s1
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n/an/an/an/a 4n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003573
PNG
(CHEMBL3234871)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r,wU:6.9,28.32,wD:3.2,(43.64,-56.93,;44.97,-56.16,;46.31,-56.93,;44.97,-54.62,;46.31,-53.85,;46.3,-52.3,;44.97,-51.54,;43.65,-52.32,;43.64,-53.85,;44.96,-50,;43.62,-49.23,;43.62,-47.69,;44.96,-46.92,;46.29,-47.69,;46.29,-49.23,;44.96,-45.38,;46.29,-44.61,;46.29,-43.07,;44.96,-42.3,;43.63,-43.07,;43.62,-44.61,;42.29,-42.3,;40.95,-43.07,;42.29,-40.76,;40.95,-41.53,;47.63,-42.3,;48.02,-40.81,;49.51,-41.22,;49.11,-42.7,;49.87,-44.04,;49.1,-45.37,;51.41,-44.04,;52.19,-42.71,;53.73,-42.72,;54.5,-41.38,;56.04,-41.4,;56.81,-40.07,;56.04,-38.73,;54.49,-38.73,;53.73,-40.06,;56.81,-37.4,;57.58,-36.07,)|
Show InChI InChI=1S/C31H30F3N5O3/c32-31(33,34)30-37-25(23-9-5-21(6-10-23)22-7-11-24(12-8-22)29(41)42)17-27(38-30)39-16-14-26(39)28(40)36-15-13-19-1-3-20(18-35)4-2-19/h1-6,9-10,17,22,24,26H,7-8,11-16H2,(H,36,40)(H,41,42)/t22-,24-,26-/m0/s1
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n/an/an/an/a 15n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003565
PNG
(CHEMBL3234580)
Show SMILES OC(=O)C1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C26H29F3N6O3/c27-26(28,29)25-32-21(34-12-8-19(9-13-34)24(37)38)14-22(33-25)35-11-1-2-20(16-35)23(36)31-10-7-17-3-5-18(15-30)6-4-17/h3-6,14,19-20H,1-2,7-13,16H2,(H,31,36)(H,37,38)/t20-/m1/s1
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n/an/an/an/a 10n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003572
PNG
(CHEMBL3234870)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C31H24F3N5O3/c32-31(33,34)30-37-25(23-9-5-21(6-10-23)22-7-11-24(12-8-22)29(41)42)17-27(38-30)39-16-14-26(39)28(40)36-15-13-19-1-3-20(18-35)4-2-19/h1-12,17,26H,13-16H2,(H,36,40)(H,41,42)/t26-/m0/s1
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n/an/an/an/a 2n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003295
PNG
(CHEMBL3234549)
Show SMILES Cc1ccnc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C19H23ClN4O/c1-14-8-10-22-19(23-14)24-12-2-3-16(13-24)18(25)21-11-9-15-4-6-17(20)7-5-15/h4-8,10,16H,2-3,9,11-13H2,1H3,(H,21,25)/t16-/m1/s1
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n/an/an/an/a 60n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003308
PNG
(CHEMBL3234556)
Show SMILES Clc1ccc(CCNC(=O)[C@@H]2CCCN(C2)c2ccccn2)cc1 |r|
Show InChI InChI=1S/C19H22ClN3O/c20-17-8-6-15(7-9-17)10-12-22-19(24)16-4-3-13-23(14-16)18-5-1-2-11-21-18/h1-2,5-9,11,16H,3-4,10,12-14H2,(H,22,24)/t16-/m1/s1
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n/an/an/an/a 930n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003334
PNG
(CHEMBL3234564)
Show SMILES CN1CCN(CC1)c1cc(C)nc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H33N7O/c1-19-16-23(31-14-12-30(2)13-15-31)29-25(28-19)32-11-3-4-22(18-32)24(33)27-10-9-20-5-7-21(17-26)8-6-20/h5-8,16,22H,3-4,9-15,18H2,1-2H3,(H,27,33)/t22-/m1/s1
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n/an/an/an/a 76n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003283
PNG
(CHEMBL3234575)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C24H28F3N7O/c1-32-11-13-33(14-12-32)20-15-21(31-23(30-20)24(25,26)27)34-10-2-3-19(34)22(35)29-9-8-17-4-6-18(16-28)7-5-17/h4-7,15,19H,2-3,8-14H2,1H3,(H,29,35)/t19-/m0/s1
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n/an/an/an/a 8n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003294
PNG
(CHEMBL3234547)
Show SMILES Clc1ccc(CCNC(=O)[C@@H]2CCCN(C2)c2ncccn2)cc1 |r|
Show InChI InChI=1S/C18H21ClN4O/c19-16-6-4-14(5-7-16)8-11-20-17(24)15-3-1-12-23(13-15)18-21-9-2-10-22-18/h2,4-7,9-10,15H,1,3,8,11-13H2,(H,20,24)/t15-/m1/s1
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n/an/an/an/a 280n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003333
PNG
(CHEMBL3234563)
Show SMILES FC(F)(F)c1nccc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C20H20F3N5O/c21-20(22,23)19-26-10-8-17(27-19)28-11-1-2-16(13-28)18(29)25-9-7-14-3-5-15(12-24)6-4-14/h3-6,8,10,16H,1-2,7,9,11,13H2,(H,25,29)/t16-/m1/s1
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n/an/an/an/a 23n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003562
PNG
(CHEMBL3234572)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(nc1)C#N)N1CCNCC1 |r|
Show InChI InChI=1S/C23H27F3N8O/c24-23(25,26)22-31-19(33-10-7-28-8-11-33)12-20(32-22)34-9-1-2-17(15-34)21(35)29-6-5-16-3-4-18(13-27)30-14-16/h3-4,12,14,17,28H,1-2,5-11,15H2,(H,29,35)/t17-/m1/s1
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n/an/an/an/a 48n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003566
PNG
(CHEMBL3234581)
Show SMILES CC1(CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)C(O)=O |r|
Show InChI InChI=1S/C27H31F3N6O3/c1-26(25(38)39)9-13-35(14-10-26)21-15-22(34-24(33-21)27(28,29)30)36-12-2-3-20(17-36)23(37)32-11-8-18-4-6-19(16-31)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,32,37)(H,38,39)/t20-/m1/s1
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n/an/an/an/a 4n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003570
PNG
(CHEMBL3234869)
Show SMILES COc1cc(ccc1C(O)=O)C1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C31H31F3N6O4/c1-44-25-16-22(6-7-23(25)29(42)43)21-9-13-39(14-10-21)26-17-27(38-30(37-26)31(32,33)34)40-15-11-24(40)28(41)36-12-8-19-2-4-20(18-35)5-3-19/h2-7,16-17,21,24H,8-15H2,1H3,(H,36,41)(H,42,43)/t24-/m0/s1
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n/an/an/an/a 0.5n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003302
PNG
(CHEMBL3234550)
Show SMILES Cc1ccnc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccccc1 |r|
Show InChI InChI=1S/C19H24N4O/c1-15-9-11-21-19(22-15)23-13-5-8-17(14-23)18(24)20-12-10-16-6-3-2-4-7-16/h2-4,6-7,9,11,17H,5,8,10,12-14H2,1H3,(H,20,24)/t17-/m1/s1
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n/an/an/an/a 5.80E+3n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003303
PNG
(CHEMBL3234551)
Show SMILES Cc1ccnc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H23FN4O/c1-14-8-10-22-19(23-14)24-12-2-3-16(13-24)18(25)21-11-9-15-4-6-17(20)7-5-15/h4-8,10,16H,2-3,9,11-13H2,1H3,(H,21,25)/t16-/m1/s1
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n/an/an/an/a 320n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003563
PNG
(CHEMBL3234573)
Show SMILES CCN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1cnc(nc1)C#N |r|
Show InChI InChI=1S/C24H30F3N9O/c1-2-34-8-10-35(11-9-34)20-12-21(33-23(32-20)24(25,26)27)36-7-3-4-18(16-36)22(37)29-6-5-17-14-30-19(13-28)31-15-17/h12,14-15,18H,2-11,16H2,1H3,(H,29,37)/t18-/m1/s1
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n/an/an/an/a 38n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003286
PNG
(CHEMBL3234576)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C24H28F3N7O/c1-32-11-13-33(14-12-32)20-15-21(31-23(30-20)24(25,26)27)34-10-2-3-19(34)22(35)29-9-8-17-4-6-18(16-28)7-5-17/h4-7,15,19H,2-3,8-14H2,1H3,(H,29,35)/t19-/m1/s1
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n/an/an/an/a 274n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003302
PNG
(CHEMBL3234550)
Show SMILES Cc1ccnc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccccc1 |r|
Show InChI InChI=1S/C19H24N4O/c1-15-9-11-21-19(22-15)23-13-5-8-17(14-23)18(24)20-12-10-16-6-3-2-4-7-16/h2-4,6-7,9,11,17H,5,8,10,12-14H2,1H3,(H,20,24)/t17-/m1/s1
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n/an/an/an/a 2.64E+4n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003307
PNG
(CHEMBL3234555)
Show SMILES Cc1nc(ncc1F)N1CCC[C@H](C1)C(=O)NCCc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C19H22ClFN4O/c1-13-17(21)11-23-19(24-13)25-10-2-3-15(12-25)18(26)22-9-8-14-4-6-16(20)7-5-14/h4-7,11,15H,2-3,8-10,12H2,1H3,(H,22,26)/t15-/m1/s1
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n/an/an/an/a 38n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003309
PNG
(CHEMBL3234557)
Show SMILES Clc1ccc(CCNC(=O)[C@@H]2CCCN(C2)c2ccncn2)cc1 |r|
Show InChI InChI=1S/C18H21ClN4O/c19-16-5-3-14(4-6-16)7-10-21-18(24)15-2-1-11-23(12-15)17-8-9-20-13-22-17/h3-6,8-9,13,15H,1-2,7,10-12H2,(H,21,24)/t15-/m1/s1
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n/an/an/an/a 8.17E+3n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003334
PNG
(CHEMBL3234564)
Show SMILES CN1CCN(CC1)c1cc(C)nc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H33N7O/c1-19-16-23(31-14-12-30(2)13-15-31)29-25(28-19)32-11-3-4-22(18-32)24(33)27-10-9-20-5-7-21(17-26)8-6-20/h5-8,16,22H,3-4,9-15,18H2,1-2H3,(H,27,33)/t22-/m1/s1
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n/an/an/an/a 190n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003561
PNG
(CHEMBL3234571)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(nc1)C#N |r|
Show InChI InChI=1S/C24H29F3N8O/c1-33-9-11-34(12-10-33)20-13-21(32-23(31-20)24(25,26)27)35-8-2-3-18(16-35)22(36)29-7-6-17-4-5-19(14-28)30-15-17/h4-5,13,15,18H,2-3,6-12,16H2,1H3,(H,29,36)/t18-/m1/s1
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n/an/an/an/a 3n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003304
PNG
(CHEMBL3234552)
Show SMILES Cc1ccnc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(Br)cc1 |r|
Show InChI InChI=1S/C19H23BrN4O/c1-14-8-10-22-19(23-14)24-12-2-3-16(13-24)18(25)21-11-9-15-4-6-17(20)7-5-15/h4-8,10,16H,2-3,9,11-13H2,1H3,(H,21,25)/t16-/m1/s1
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n/an/an/an/a 33n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003328
PNG
(CHEMBL3234561)
Show SMILES Cc1nc(ncc1F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C20H22FN5O/c1-14-18(21)12-24-20(25-14)26-10-2-3-17(13-26)19(27)23-9-8-15-4-6-16(11-22)7-5-15/h4-7,12,17H,2-3,8-10,13H2,1H3,(H,23,27)/t17-/m1/s1
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n/an/an/an/a 13n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003337
PNG
(CHEMBL3234566)
Show SMILES CN1CCN(CC1)c1nc(nc(C)c1F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H32FN7O/c1-18-22(26)23(32-14-12-31(2)13-15-32)30-25(29-18)33-11-3-4-21(17-33)24(34)28-10-9-19-5-7-20(16-27)8-6-19/h5-8,21H,3-4,9-15,17H2,1-2H3,(H,28,34)/t21-/m1/s1
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n/an/an/an/a 4n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003338
PNG
(CHEMBL3234567)
Show SMILES CN1CCN(CC1)c1cc(nc(C)n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H33N7O/c1-19-28-23(31-14-12-30(2)13-15-31)16-24(29-19)32-11-3-4-22(18-32)25(33)27-10-9-20-5-7-21(17-26)8-6-20/h5-8,16,22H,3-4,9-15,18H2,1-2H3,(H,27,33)/t22-/m1/s1
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n/an/an/an/a 440n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003289
PNG
(CHEMBL3234578)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C23H26F3N7O/c1-31-10-12-32(13-11-31)19-14-20(30-22(29-19)23(24,25)26)33-9-7-18(33)21(34)28-8-6-16-2-4-17(15-27)5-3-16/h2-5,14,18H,6-13H2,1H3,(H,28,34)/t18-/m1/s1
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n/an/an/an/a>8.00E+3n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003303
PNG
(CHEMBL3234551)
Show SMILES Cc1ccnc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H23FN4O/c1-14-8-10-22-19(23-14)24-12-2-3-16(13-24)18(25)21-11-9-15-4-6-17(20)7-5-15/h4-8,10,16H,2-3,9,11-13H2,1H3,(H,21,25)/t16-/m1/s1
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n/an/an/an/a 750n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003304
PNG
(CHEMBL3234552)
Show SMILES Cc1ccnc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(Br)cc1 |r|
Show InChI InChI=1S/C19H23BrN4O/c1-14-8-10-22-19(23-14)24-12-2-3-16(13-24)18(25)21-11-9-15-4-6-17(20)7-5-15/h4-8,10,16H,2-3,9,11-13H2,1H3,(H,21,25)/t16-/m1/s1
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n/an/an/an/a 88n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003559
PNG
(CHEMBL3234570)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCN(CC1)C1COC1 |r|
Show InChI InChI=1S/C27H32F3N7O2/c28-27(29,30)26-33-23(36-12-10-35(11-13-36)22-17-39-18-22)14-24(34-26)37-9-1-2-21(16-37)25(38)32-8-7-19-3-5-20(15-31)6-4-19/h3-6,14,21-22H,1-2,7-13,16-18H2,(H,32,38)/t21-/m1/s1
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n/an/an/an/a 0.5n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003283
PNG
(CHEMBL3234575)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C24H28F3N7O/c1-32-11-13-33(14-12-32)20-15-21(31-23(30-20)24(25,26)27)34-10-2-3-19(34)22(35)29-9-8-17-4-6-18(16-28)7-5-17/h4-7,15,19H,2-3,8-14H2,1H3,(H,29,35)/t19-/m0/s1
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n/an/an/an/a 4n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003566
PNG
(CHEMBL3234581)
Show SMILES CC1(CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)C(O)=O |r|
Show InChI InChI=1S/C27H31F3N6O3/c1-26(25(38)39)9-13-35(14-10-26)21-15-22(34-24(33-21)27(28,29)30)36-12-2-3-20(17-36)23(37)32-11-8-18-4-6-19(16-31)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,32,37)(H,38,39)/t20-/m1/s1
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n/an/an/an/a 12n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003573
PNG
(CHEMBL3234871)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r,wU:6.9,28.32,wD:3.2,(43.64,-56.93,;44.97,-56.16,;46.31,-56.93,;44.97,-54.62,;46.31,-53.85,;46.3,-52.3,;44.97,-51.54,;43.65,-52.32,;43.64,-53.85,;44.96,-50,;43.62,-49.23,;43.62,-47.69,;44.96,-46.92,;46.29,-47.69,;46.29,-49.23,;44.96,-45.38,;46.29,-44.61,;46.29,-43.07,;44.96,-42.3,;43.63,-43.07,;43.62,-44.61,;42.29,-42.3,;40.95,-43.07,;42.29,-40.76,;40.95,-41.53,;47.63,-42.3,;48.02,-40.81,;49.51,-41.22,;49.11,-42.7,;49.87,-44.04,;49.1,-45.37,;51.41,-44.04,;52.19,-42.71,;53.73,-42.72,;54.5,-41.38,;56.04,-41.4,;56.81,-40.07,;56.04,-38.73,;54.49,-38.73,;53.73,-40.06,;56.81,-37.4,;57.58,-36.07,)|
Show InChI InChI=1S/C31H30F3N5O3/c32-31(33,34)30-37-25(23-9-5-21(6-10-23)22-7-11-24(12-8-22)29(41)42)17-27(38-30)39-16-14-26(39)28(40)36-15-13-19-1-3-20(18-35)4-2-19/h1-6,9-10,17,22,24,26H,7-8,11-16H2,(H,36,40)(H,41,42)/t22-,24-,26-/m0/s1
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n/an/an/an/a 1n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003293
PNG
(CHEMBL3234546)
Show SMILES Clc1ccc(CCNC(=O)C2CCCN(C2)c2ncccn2)cc1
Show InChI InChI=1S/C18H21ClN4O/c19-16-6-4-14(5-7-16)8-11-20-17(24)15-3-1-12-23(13-15)18-21-9-2-10-22-18/h2,4-7,9-10,15H,1,3,8,11-13H2,(H,20,24)
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n/an/an/an/a 880n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003564
PNG
(CHEMBL3234548)
Show SMILES Clc1ccc(CCNC(=O)[C@H]2CCCN(C2)c2ncccn2)cc1 |r|
Show InChI InChI=1S/C18H21ClN4O/c19-16-6-4-14(5-7-16)8-11-20-17(24)15-3-1-12-23(13-15)18-21-9-2-10-22-18/h2,4-7,9-10,15H,1,3,8,11-13H2,(H,20,24)/t15-/m0/s1
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n/an/an/an/a>8.00E+4n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003307
PNG
(CHEMBL3234555)
Show SMILES Cc1nc(ncc1F)N1CCC[C@H](C1)C(=O)NCCc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C19H22ClFN4O/c1-13-17(21)11-23-19(24-13)25-10-2-3-15(12-25)18(26)22-9-8-14-4-6-16(20)7-5-14/h4-7,11,15H,2-3,8-10,12H2,1H3,(H,22,26)/t15-/m1/s1
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n/an/an/an/a 8n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003289
PNG
(CHEMBL3234578)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@@H]1C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C23H26F3N7O/c1-31-10-12-32(13-11-31)19-14-20(30-22(29-19)23(24,25)26)33-9-7-18(33)21(34)28-8-6-16-2-4-17(15-27)5-3-16/h2-5,14,18H,6-13H2,1H3,(H,28,34)/t18-/m1/s1
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n/an/an/an/a 3.54E+3n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50003573
PNG
(CHEMBL3234871)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r,wU:6.9,28.32,wD:3.2,(43.64,-56.93,;44.97,-56.16,;46.31,-56.93,;44.97,-54.62,;46.31,-53.85,;46.3,-52.3,;44.97,-51.54,;43.65,-52.32,;43.64,-53.85,;44.96,-50,;43.62,-49.23,;43.62,-47.69,;44.96,-46.92,;46.29,-47.69,;46.29,-49.23,;44.96,-45.38,;46.29,-44.61,;46.29,-43.07,;44.96,-42.3,;43.63,-43.07,;43.62,-44.61,;42.29,-42.3,;40.95,-43.07,;42.29,-40.76,;40.95,-41.53,;47.63,-42.3,;48.02,-40.81,;49.51,-41.22,;49.11,-42.7,;49.87,-44.04,;49.1,-45.37,;51.41,-44.04,;52.19,-42.71,;53.73,-42.72,;54.5,-41.38,;56.04,-41.4,;56.81,-40.07,;56.04,-38.73,;54.49,-38.73,;53.73,-40.06,;56.81,-37.4,;57.58,-36.07,)|
Show InChI InChI=1S/C31H30F3N5O3/c32-31(33,34)30-37-25(23-9-5-21(6-10-23)22-7-11-24(12-8-22)29(41)42)17-27(38-30)39-16-14-26(39)28(40)36-15-13-19-1-3-20(18-35)4-2-19/h1-6,9-10,17,22,24,26H,7-8,11-16H2,(H,36,40)(H,41,42)/t22-,24-,26-/m0/s1
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n/an/an/an/a 46n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 in mouse GLUTag cells assessed as secretion of GLP-1 after 2 hrs by HEK293 cell-based luciferase reporter gene assay in pres...

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003294
PNG
(CHEMBL3234547)
Show SMILES Clc1ccc(CCNC(=O)[C@@H]2CCCN(C2)c2ncccn2)cc1 |r|
Show InChI InChI=1S/C18H21ClN4O/c19-16-6-4-14(5-7-16)8-11-20-17(24)15-3-1-12-23(13-15)18-21-9-2-10-22-18/h2,4-7,9-10,15H,1,3,8,11-13H2,(H,20,24)/t15-/m1/s1
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n/an/an/an/a 350n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003309
PNG
(CHEMBL3234557)
Show SMILES Clc1ccc(CCNC(=O)[C@@H]2CCCN(C2)c2ccncn2)cc1 |r|
Show InChI InChI=1S/C18H21ClN4O/c19-16-5-3-14(4-6-16)7-10-21-18(24)15-2-1-11-23(12-15)17-8-9-20-13-22-17/h3-6,8-9,13,15H,1-2,7,10-12H2,(H,21,24)/t15-/m1/s1
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n/an/an/an/a 1.37E+4n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003310
PNG
(CHEMBL3234558)
Show SMILES Cc1nccc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C19H23ClN4O/c1-14-21-11-9-18(23-14)24-12-2-3-16(13-24)19(25)22-10-8-15-4-6-17(20)7-5-15/h4-7,9,11,16H,2-3,8,10,12-13H2,1H3,(H,22,25)/t16-/m1/s1
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n/an/an/an/a 2.10E+3n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003311
PNG
(CHEMBL3234559)
Show SMILES Cc1cccc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C20H24ClN3O/c1-15-4-2-6-19(23-15)24-13-3-5-17(14-24)20(25)22-12-11-16-7-9-18(21)10-8-16/h2,4,6-10,17H,3,5,11-14H2,1H3,(H,22,25)/t17-/m1/s1
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n/an/an/an/a 220n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%