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Patent code US10385022

Compile Data Set for Download or QSAR

Found 323 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))
BDBM411156
PNG
(N-Methyl-3-morpholin-4-yl-N-(4-o-tolyl-pyridin-3-y...)
Show SMILES CN(C(=O)c1cc(cc(c1)C(F)(F)F)N1CCOCC1)c1cnccc1-c1ccccc1C
Show InChI InChI=1S/C25H24F3N3O2/c1-17-5-3-4-6-21(17)22-7-8-29-16-23(22)30(2)24(32)18-13-19(25(26,27)28)15-20(14-18)31-9-11-33-12-10-31/h3-8,13-16H,9-12H2,1-2H3
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n/an/an/an/a 558n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411161
PNG
(N-(2,2-Difluoro-ethyl)-N-(4-o-tolyl-pyridin-3-yl)-...)
Show SMILES Cc1ccccc1-c1ccncc1N(CC(F)F)C(=O)c1cc(nc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H15F8N3O/c1-12-4-2-3-5-14(12)15-6-7-31-10-16(15)33(11-19(23)24)20(34)13-8-17(21(25,26)27)32-18(9-13)22(28,29)30/h2-10,19H,11H2,1H3
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n/an/an/an/a 88n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411170
PNG
(N-[4-(3,6-Dihydro-2H-pyran-4-yl)-pyridin-3-yl]-N-m...)
Show SMILES CN(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnccc1C1=CCOCC1
Show InChI InChI=1S/C20H16F6N2O2/c1-28(17-11-27-5-2-16(17)12-3-6-30-7-4-12)18(29)13-8-14(19(21,22)23)10-15(9-13)20(24,25)26/h2-3,5,8-11H,4,6-7H2,1H3
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n/an/an/an/a 1.78E+3n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411171
PNG
(N-[4-(2,3-Dimethoxy-phenyl)-pyridin-3-yl]-N-methyl...)
Show SMILES COc1cccc(c1OC)-c1ccncc1N(C)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H18F6N2O3/c1-31(21(32)13-9-14(22(24,25)26)11-15(10-13)23(27,28)29)18-12-30-8-7-16(18)17-5-4-6-19(33-2)20(17)34-3/h4-12H,1-3H3
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n/an/an/an/a 2.72E+3n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411173
PNG
(2-Chloro-N-[4-(4-fluoro-2-methoxy-phenyl)-pyridin-...)
Show SMILES COc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(Cl)nc(c1)C(F)(F)F
Show InChI InChI=1S/C20H14ClF4N3O2/c1-28(19(29)11-7-17(20(23,24)25)27-18(21)8-11)15-10-26-6-5-13(15)14-4-3-12(22)9-16(14)30-2/h3-10H,1-2H3
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n/an/an/an/a 26n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411174
PNG
(3-Dimethylsulfamoyl-N-(2-methoxy-[3,4′]bipyr...)
Show SMILES COc1ncccc1-c1ccncc1N(CC(F)(F)F)C(=O)c1cc(cc(c1)S(=O)(=O)N(C)C)C(F)(F)F
Show InChI InChI=1S/C23H20F6N4O4S/c1-32(2)38(35,36)16-10-14(9-15(11-16)23(27,28)29)21(34)33(13-22(24,25)26)19-12-30-8-6-17(19)18-5-4-7-31-20(18)37-3/h4-12H,13H2,1-3H3
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n/an/an/an/a 118n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411179
PNG
(N-[4-(2-Cyanomethyl-phenyl)-pyridin-3-yl]-N-methyl...)
Show SMILES CN(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnccc1-c1ccccc1CC#N
Show InChI InChI=1S/C23H15F6N3O/c1-32(20-13-31-9-7-19(20)18-5-3-2-4-14(18)6-8-30)21(33)15-10-16(22(24,25)26)12-17(11-15)23(27,28)29/h2-5,7,9-13H,6H2,1H3
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n/an/an/an/a 571n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411188
PNG
(N-Methyl-3-nitro-N-(4-o-tolylpyridin-3-yl)-5-(trif...)
Show SMILES CN(C(=O)c1cc(cc(c1)C(F)(F)F)[N+]([O-])=O)c1cnccc1-c1ccccc1C
Show InChI InChI=1S/C21H16F3N3O3/c1-13-5-3-4-6-17(13)18-7-8-25-12-19(18)26(2)20(28)14-9-15(21(22,23)24)11-16(10-14)27(29)30/h3-12H,1-2H3
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n/an/an/an/a 15n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411191
PNG
(N-Carbamoylmethyl-N-[4-(4-fluoro-2-methoxy-phenyl)...)
Show SMILES COc1cc(F)ccc1-c1ccncc1N(CC(N)=O)C(=O)c1cc(cc(c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H19F4N3O5S/c1-35-20-10-15(24)3-4-18(20)17-5-6-29-11-19(17)30(12-21(28)31)22(32)13-7-14(23(25,26)27)9-16(8-13)36(2,33)34/h3-11H,12H2,1-2H3,(H2,28,31)
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n/an/an/an/a 478n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411193
PNG
(N-Carbamoylmethyl-N-[4-(4,5-difluoro-2-methoxy-phe...)
Show SMILES COc1cc(F)c(F)cc1-c1ccncc1N(CC(N)=O)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H15F8N3O3/c1-37-19-8-17(25)16(24)7-15(19)14-2-3-33-9-18(14)34(10-20(32)35)21(36)11-4-12(22(26,27)28)6-13(5-11)23(29,30)31/h2-9H,10H2,1H3,(H2,32,35)
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n/an/an/an/a 47n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411195
PNG
(N-[4-(2-Fluoro-phenyl)-pyridin-3-yl]-N-(2-methanes...)
Show SMILES CS(=O)(=O)CCN(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnccc1-c1ccccc1F
Show InChI InChI=1S/C23H17F7N2O3S/c1-36(34,35)9-8-32(20-13-31-7-6-18(20)17-4-2-3-5-19(17)24)21(33)14-10-15(22(25,26)27)12-16(11-14)23(28,29)30/h2-7,10-13H,8-9H2,1H3
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n/an/an/an/a 111n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411196
PNG
(N-[4-(4-Fluoro-2-methoxy-phenyl)-pyridin-3-yl]-N-(...)
Show SMILES COc1cc(F)ccc1-c1ccncc1N(CCS(C)(=O)=O)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H19F7N2O4S/c1-37-21-12-17(25)3-4-19(21)18-5-6-32-13-20(18)33(7-8-38(2,35)36)22(34)14-9-15(23(26,27)28)11-16(10-14)24(29,30)31/h3-6,9-13H,7-8H2,1-2H3
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n/an/an/an/a 105n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411203
PNG
(N-Carbamoylmethyl-N-[4-(2-fluoro-6-methoxy-phenyl)...)
Show SMILES COc1cccc(F)c1-c1ccncc1N(CC(N)=O)C(=O)c1cc(nc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H15F7N4O3/c1-36-15-4-2-3-13(23)19(15)12-5-6-31-9-14(12)33(10-18(30)34)20(35)11-7-16(21(24,25)26)32-17(8-11)22(27,28)29/h2-9H,10H2,1H3,(H2,30,34)
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n/an/an/an/a 33n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411208
PNG
(N-[4-(4-Fluoro-2-methoxy-phenyl)-pyridin-3-yl]-3-m...)
Show SMILES CCC(=O)CN(C(=O)c1cc(cc(c1)S(C)(=O)=O)C(F)(F)F)c1cnccc1-c1ccc(F)cc1OC
Show InChI InChI=1S/C25H22F4N2O5S/c1-4-18(32)14-31(22-13-30-8-7-20(22)21-6-5-17(26)12-23(21)36-2)24(33)15-9-16(25(27,28)29)11-19(10-15)37(3,34)35/h5-13H,4,14H2,1-3H3
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n/an/an/an/a 619n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411211
PNG
(N-[4-(4-Fluoro-2-methoxy-phenyl)-pyridin-3-yl]-N-(...)
Show SMILES COc1cc(F)ccc1-c1ccncc1N(CC1(C)COC1)C(=O)c1cc(nc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H20F7N3O3/c1-23(12-38-13-23)11-35(18-10-33-6-5-16(18)17-4-3-15(26)9-19(17)37-2)22(36)14-7-20(24(27,28)29)34-21(8-14)25(30,31)32/h3-10H,11-13H2,1-2H3
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n/an/an/an/a 318n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411216
PNG
(N-[2-Chloro-4-(4-fluoro-2-methoxy-phenyl)-pyridin-...)
Show SMILES COc1cc(F)ccc1-c1ccnc(Cl)c1N(C)C(=O)c1cc(cc(c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C22H17ClF4N2O4S/c1-29(21(30)12-8-13(22(25,26)27)10-15(9-12)34(3,31)32)19-17(6-7-28-20(19)23)16-5-4-14(24)11-18(16)33-2/h4-11H,1-3H3
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n/an/an/an/a 75n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411223
PNG
(N-Carbamoylmethyl-N-[4-(2-fluoro-phenyl)-pyridin-3...)
Show SMILES CS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(=O)N(CC(N)=O)c1cnccc1-c1ccccc1F
Show InChI InChI=1S/C22H17F4N3O4S/c1-34(32,33)15-9-13(8-14(10-15)22(24,25)26)21(31)29(12-20(27)30)19-11-28-7-6-17(19)16-4-2-3-5-18(16)23/h2-11H,12H2,1H3,(H2,27,30)
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n/an/an/an/a 3.03E+3n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411225
PNG
(N-[4-(4-Fluoro-2-methoxy-phenyl)-pyridin-3-yl]-2-m...)
Show SMILES COc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(nc(c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C21H17F4N3O4S/c1-28(16-11-26-7-6-14(16)15-5-4-13(22)10-17(15)32-2)20(29)12-8-18(21(23,24)25)27-19(9-12)33(3,30)31/h4-11H,1-3H3
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n/an/an/an/a 59n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411226
PNG
(N-[4-(2-Amino-phenyl)-pyridin-3-yl]-N-methyl-3,5-b...)
Show SMILES CN(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnccc1-c1ccccc1N
Show InChI InChI=1S/C21H15F6N3O/c1-30(18-11-29-7-6-16(18)15-4-2-3-5-17(15)28)19(31)12-8-13(20(22,23)24)10-14(9-12)21(25,26)27/h2-11H,28H2,1H3
PDB

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n/an/an/an/a 183n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411231
PNG
(3-Chloro-N-[4-(4-fluoro-2-methoxy-phenyl)-pyridin-...)
Show SMILES COc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(Cl)cc(OC(F)(F)F)c1
Show InChI InChI=1S/C21H15ClF4N2O3/c1-28(20(29)12-7-13(22)9-15(8-12)31-21(24,25)26)18-11-27-6-5-16(18)17-4-3-14(23)10-19(17)30-2/h3-11H,1-2H3
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n/an/an/an/a 93n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411237
PNG
(US10385022, Example 233)
Show SMILES COc1cc(F)ccc1-c1ccncc1N(C[C@@H]1CCCO1)C(=O)c1cc(cc(c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H24F4N2O5S/c1-36-24-13-18(27)5-6-22(24)21-7-8-31-14-23(21)32(15-19-4-3-9-37-19)25(33)16-10-17(26(28,29)30)12-20(11-16)38(2,34)35/h5-8,10-14,19H,3-4,9,15H2,1-2H3/t19-/m0/s1
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n/an/an/an/a 54n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411242
PNG
(3-Chloro-5-cyclopropyl-N-[4-(4-fluoro-2-methoxy-ph...)
Show SMILES COc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(Cl)cc(c1)C1CC1
Show InChI InChI=1S/C23H20ClFN2O2/c1-27(23(28)16-9-15(14-3-4-14)10-17(24)11-16)21-13-26-8-7-19(21)20-6-5-18(25)12-22(20)29-2/h5-14H,3-4H2,1-2H3
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n/an/an/an/a 23n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411255
PNG
(N-[4-(4-Fluoro-2-methoxy-phenyl)-pyridin-3-yl]-N-m...)
Show SMILES COc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(SC2COC2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C24H20F4N2O3S/c1-30(21-11-29-6-5-19(21)20-4-3-16(25)10-22(20)32-2)23(31)14-7-15(24(26,27)28)9-17(8-14)34-18-12-33-13-18/h3-11,18H,12-13H2,1-2H3
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n/an/an/an/a 30n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411264
PNG
(3-Cyclopropyl-N-[4-(4-fluoro-2-methoxy-phenyl)-pyr...)
Show SMILES COc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(cc(c1)S(C)(=O)=O)C1CC1
Show InChI InChI=1S/C24H23FN2O4S/c1-27(22-14-26-9-8-20(22)21-7-6-18(25)13-23(21)31-2)24(28)17-10-16(15-4-5-15)11-19(12-17)32(3,29)30/h6-15H,4-5H2,1-3H3
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n/an/an/an/a 153n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411271
PNG
(N-[4-(2-Benzyloxy-4-fluoro-phenyl)-pyridin-3-yl]-3...)
Show SMILES CN(C(=O)c1cc(cc(c1)S(C)(=O)=O)C(F)(F)F)c1cnccc1-c1ccc(F)cc1OCc1ccccc1
Show InChI InChI=1S/C28H22F4N2O4S/c1-34(27(35)19-12-20(28(30,31)32)14-22(13-19)39(2,36)37)25-16-33-11-10-23(25)24-9-8-21(29)15-26(24)38-17-18-6-4-3-5-7-18/h3-16H,17H2,1-2H3
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n/an/an/an/a 3.46E+3n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411278
PNG
(3-Methanesulfonyl-N-methyl-N-[4-(2-trifluoromethox...)
Show SMILES CN(C(=O)c1cc(cc(c1)S(C)(=O)=O)C(F)(F)F)c1cnccc1-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C22H16F6N2O4S/c1-30(20(31)13-9-14(21(23,24)25)11-15(10-13)35(2,32)33)18-12-29-8-7-16(18)17-5-3-4-6-19(17)34-22(26,27)28/h3-12H,1-2H3
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n/an/an/an/a 34n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411297
PNG
(N-[4-(4-Fluoro-2-methoxy-phenyl)-pyridin-3-yl]-3-m...)
Show SMILES COc1cc(F)ccc1-c1ccncc1N(Cc1nc(C)co1)C(=O)c1cc(cc(c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H21F4N3O5S/c1-15-14-38-24(32-15)13-33(22-12-31-7-6-20(22)21-5-4-18(27)11-23(21)37-2)25(34)16-8-17(26(28,29)30)10-19(9-16)39(3,35)36/h4-12,14H,13H2,1-3H3
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n/an/an/an/a 2.46E+3n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411301
PNG
(US10385022, Example 297 | [[4-(5-Fluoro-2-methoxy-...)
Show SMILES COC(=O)CN(C(=O)c1cc(cc(c1)S(C)(=O)=O)C(F)(F)F)c1cnccc1-c1cc(F)ccc1OC
Show InChI InChI=1S/C24H20F4N2O6S/c1-35-21-5-4-16(25)11-19(21)18-6-7-29-12-20(18)30(13-22(31)36-2)23(32)14-8-15(24(26,27)28)10-17(9-14)37(3,33)34/h4-12H,13H2,1-3H3
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n/an/an/an/a 521n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411307
PNG
(3-Bromo-N-[4-(4-fluoro-2-methoxy-phenyl)-6-methyl-...)
Show SMILES COc1cc(F)ccc1-c1cc(C)ncc1N(C)C(=O)c1cc(Br)cc(c1)C(F)(F)F
Show InChI InChI=1S/C22H17BrF4N2O2/c1-12-6-18(17-5-4-16(24)10-20(17)31-3)19(11-28-12)29(2)21(30)13-7-14(22(25,26)27)9-15(23)8-13/h4-11H,1-3H3
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n/an/an/an/a 18n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411308
PNG
(3-(1,1-Dioxo-thiomorpholine-4-sulfonyl)-N-[4-(4-fl...)
Show SMILES COc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(cc(c1)S(=O)(=O)N1CCS(=O)(=O)CC1)C(F)(F)F
Show InChI InChI=1S/C25H23F4N3O6S2/c1-31(22-15-30-6-5-20(22)21-4-3-18(26)14-23(21)38-2)24(33)16-11-17(25(27,28)29)13-19(12-16)40(36,37)32-7-9-39(34,35)10-8-32/h3-6,11-15H,7-10H2,1-2H3
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n/an/an/an/a 15n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411327
PNG
(3-Methanesulfonyl-N-methyl-N-(4-phenyl-pyridin-3-y...)
Show SMILES CN(C(=O)c1cc(cc(c1)S(C)(=O)=O)C(F)(F)F)c1cnccc1-c1ccccc1
Show InChI InChI=1S/C21H17F3N2O3S/c1-26(19-13-25-9-8-18(19)14-6-4-3-5-7-14)20(27)15-10-16(21(22,23)24)12-17(11-15)30(2,28)29/h3-13H,1-2H3
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n/an/an/an/a 104n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM410801
PNG
(2-Fluoro-N-methyl-N-(4-o-tolyl-pyridin-3-yl)-3-tri...)
Show SMILES CN(C(=O)c1cccc(c1F)C(F)(F)F)c1cnccc1-c1ccccc1C
Show InChI InChI=1S/C21H16F4N2O/c1-13-6-3-4-7-14(13)15-10-11-26-12-18(15)27(2)20(28)16-8-5-9-17(19(16)22)21(23,24)25/h3-12H,1-2H3
PDB

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n/an/an/an/a 1.05E+3n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM410808
PNG
(3,5-Difluoro-N-methyl-N-(4-o-tolyl-pyridin-3-yl)-b...)
Show SMILES CN(C(=O)c1cc(F)cc(F)c1)c1cnccc1-c1ccccc1C
Show InChI InChI=1S/C20H16F2N2O/c1-13-5-3-4-6-17(13)18-7-8-23-12-19(18)24(2)20(25)14-9-15(21)11-16(22)10-14/h3-12H,1-2H3
PDB

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n/an/an/an/a 1.23E+3n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM410810
PNG
(3,4-Dichloro-N-methyl-N-(4-o-tolyl-pyridin-3-yl)-b...)
Show SMILES CN(C(=O)c1ccc(Cl)c(Cl)c1)c1cnccc1-c1ccccc1C
Show InChI InChI=1S/C20H16Cl2N2O/c1-13-5-3-4-6-15(13)16-9-10-23-12-19(16)24(2)20(25)14-7-8-17(21)18(22)11-14/h3-12H,1-2H3
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n/an/an/an/a 238n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM410821
PNG
(N-Methyl-N-(6-methylamino-4-o-tolyl-pyridin-3-yl)-...)
Show SMILES CNc1cc(c(cn1)N(C)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-c1ccccc1C
Show InChI InChI=1S/C23H19F6N3O/c1-13-6-4-5-7-17(13)18-11-20(30-2)31-12-19(18)32(3)21(33)14-8-15(22(24,25)26)10-16(9-14)23(27,28)29/h4-12H,1-3H3,(H,30,31)
PDB

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n/an/an/an/a 323n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM410843
PNG
(N-Methyl-N-(2-methyl-3,4,5,6-tetrahydro-2H-[1,4...)
Show SMILES CC1CCCCN1c1ccncc1N(C)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H21F6N3O/c1-13-5-3-4-8-30(13)17-6-7-28-12-18(17)29(2)19(31)14-9-15(20(22,23)24)11-16(10-14)21(25,26)27/h6-7,9-13H,3-5,8H2,1-2H3
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n/an/an/an/a 143n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM410911
PNG
(N-[4-(2-Methoxy-phenyl)-pyridin-3-yl]-N-methyl-3,5...)
Show SMILES COc1ccccc1-c1ccncc1N(C)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H16F6N2O2/c1-30(18-12-29-8-7-16(18)17-5-3-4-6-19(17)32-2)20(31)13-9-14(21(23,24)25)11-15(10-13)22(26,27)28/h3-12H,1-2H3
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n/an/an/an/a 11n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM410920
PNG
(N-Methyl-N-[4-(2-trifluoromethoxy-phenyl)-pyridin-...)
Show SMILES CN(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnccc1-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C22H13F9N2O2/c1-33(19(34)12-8-13(20(23,24)25)10-14(9-12)21(26,27)28)17-11-32-7-6-15(17)16-4-2-3-5-18(16)35-22(29,30)31/h2-11H,1H3
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n/an/an/an/a 29n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411036
PNG
(N-(2-Methoxy-[3,4′]bipyridinyl-3′-yl)-...)
Show SMILES COc1ncccc1-c1ccncc1N(C)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H15F6N3O2/c1-30(17-11-28-7-5-15(17)16-4-3-6-29-18(16)32-2)19(31)12-8-13(20(22,23)24)10-14(9-12)21(25,26)27/h3-11H,1-2H3
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n/an/an/an/a 9n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411040
PNG
(N-[4-(2-Cyano-phenyl)-pyridin-3-yl]-N-methyl-3,5-b...)
Show SMILES CN(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnccc1-c1ccccc1C#N
Show InChI InChI=1S/C22H13F6N3O/c1-31(19-12-30-7-6-18(19)17-5-3-2-4-13(17)11-29)20(32)14-8-15(21(23,24)25)10-16(9-14)22(26,27)28/h2-10,12H,1H3
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n/an/an/an/a 362n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411042
PNG
(N-[4-(4-Fluoro-2-methoxy-phenyl)-pyridin-3-yl]-N-m...)
Show SMILES COc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H15F7N2O2/c1-31(18-11-30-6-5-16(18)17-4-3-15(23)10-19(17)33-2)20(32)12-7-13(21(24,25)26)9-14(8-12)22(27,28)29/h3-11H,1-2H3
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n/an/an/an/a 11n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411063
PNG
(N-[4-(3,5-Difluoro-2-methoxy-phenyl)-pyridin-3-yl]...)
Show SMILES COc1c(F)cc(F)cc1-c1ccncc1N(C)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H14F8N2O2/c1-32(20(33)11-5-12(21(25,26)27)7-13(6-11)22(28,29)30)18-10-31-4-3-15(18)16-8-14(23)9-17(24)19(16)34-2/h3-10H,1-2H3
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n/an/an/an/a 190n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411068
PNG
(N-[4-(2,6-Difluoro-phenyl)-pyridin-3-yl]-N-methyl-...)
Show SMILES CN(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnccc1-c1c(F)cccc1F
Show InChI InChI=1S/C21H12F8N2O/c1-31(17-10-30-6-5-14(17)18-15(22)3-2-4-16(18)23)19(32)11-7-12(20(24,25)26)9-13(8-11)21(27,28)29/h2-10H,1H3
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n/an/an/an/a 14n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411073
PNG
(N-(3′-Methoxy-[4,4′]bipyridinyl-3-yl)-...)
Show SMILES COc1cnccc1-c1ccncc1N(C)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H15F6N3O2/c1-30(17-10-28-5-3-15(17)16-4-6-29-11-18(16)32-2)19(31)12-7-13(20(22,23)24)9-14(8-12)21(25,26)27/h3-11H,1-2H3
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n/an/an/an/a 377n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411080
PNG
(N-[4-(2-Chloro-phenyl)-pyridin-3-yl]-3-hydroxymeth...)
Show SMILES CN(C(=O)c1cc(CO)cc(c1)C(F)(F)F)c1cnccc1-c1ccccc1Cl
Show InChI InChI=1S/C21H16ClF3N2O2/c1-27(19-11-26-7-6-17(19)16-4-2-3-5-18(16)22)20(29)14-8-13(12-28)9-15(10-14)21(23,24)25/h2-11,28H,12H2,1H3
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n/an/an/an/a 1.96E+3n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411083
PNG
(N-[4-(2-Chloro-phenyl)-pyridin-3-yl]-3-hydroxy-N-m...)
Show SMILES CN(C(=O)c1cc(O)cc(c1)C(F)(F)F)c1cnccc1-c1ccccc1Cl
Show InChI InChI=1S/C20H14ClF3N2O2/c1-26(19(28)12-8-13(20(22,23)24)10-14(27)9-12)18-11-25-7-6-16(18)15-4-2-3-5-17(15)21/h2-11,27H,1H3
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n/an/an/an/a 1.38E+3n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411084
PNG
(4-Bromo-N-[4-(2-chloro-phenyl)-pyridin-3-yl]-N-met...)
Show SMILES CN(C(=O)c1ccc(Br)c(c1)C(F)(F)F)c1cnccc1-c1ccccc1Cl
Show InChI InChI=1S/C20H13BrClF3N2O/c1-27(19(28)12-6-7-16(21)15(10-12)20(23,24)25)18-11-26-9-8-14(18)13-4-2-3-5-17(13)22/h2-11H,1H3
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n/an/an/an/a 299n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411085
PNG
(N-[4-(2-Chloro-phenyl)-pyridin-3-yl]-3-methoxy-N-m...)
Show SMILES COc1cc(cc(c1)C(F)(F)F)C(=O)N(C)c1cnccc1-c1ccccc1Cl
Show InChI InChI=1S/C21H16ClF3N2O2/c1-27(19-12-26-8-7-17(19)16-5-3-4-6-18(16)22)20(28)13-9-14(21(23,24)25)11-15(10-13)29-2/h3-12H,1-2H3
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n/an/an/an/a 228n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411088
PNG
(3-{ 3-[(3,5-Bis-trifluoromethyl-benzoyl)-methyl-am...)
Show SMILES CN(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnccc1-c1cc(ccc1C)C(O)=O
Show InChI InChI=1S/C23H16F6N2O3/c1-12-3-4-13(21(33)34)9-18(12)17-5-6-30-11-19(17)31(2)20(32)14-7-15(22(24,25)26)10-16(8-14)23(27,28)29/h3-11H,1-2H3,(H,33,34)
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n/an/an/an/a 2.02E+3n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM411092
PNG
(US10385022, Example 88 | {(3,5-Bis-trifluoromethyl...)
Show SMILES COC(=O)CN(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnccc1-c1ccccc1Cl
Show InChI InChI=1S/C23H15ClF6N2O3/c1-35-20(33)12-32(19-11-31-7-6-17(19)16-4-2-3-5-18(16)24)21(34)13-8-14(22(25,26)27)10-15(9-13)23(28,29)30/h2-11H,12H2,1H3
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n/an/an/an/a 66n/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
CHO-dhfr(minus) cells expressing human GPBAR1 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate...


US Patent US10385022 (2019)


BindingDB Entry DOI: 10.7270/Q2DF6TKN
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%