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Patent code US9593123

Compile Data Set for Download or QSAR
Found 194 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
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300131
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H19ClF2N6/c1-11(2)15-22-16(26-8-7-18(20,21)10-26)14-17(23-15)27(25-24-14)9-12-5-3-4-6-13(12)19/h3-6,11H,7-10H2,1-2H3
PDB

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n/an/an/an/a 770n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300134
PNG
((3S)-1-[3-[(2-Chlorophenyl)methyl]-5-prop-1-en-2-y...)
Show SMILES CC(=C)c1nc(N2CC[C@H](O)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H19ClN6O/c1-11(2)16-20-17(24-8-7-13(26)10-24)15-18(21-16)25(23-22-15)9-12-5-3-4-6-14(12)19/h3-6,13,26H,1,7-10H2,2H3/t13-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300136
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CCNc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C17H18ClF2N7/c1-2-21-16-22-14(26-8-7-17(19,20)10-26)13-15(23-16)27(25-24-13)9-11-5-3-4-6-12(11)18/h3-6H,2,7-10H2,1H3,(H,21,22,23)
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300153
PNG
(N-tert-Butyl-3-[(3-chloropyridin-2-yl)methyl]-7-(3...)
Show SMILES CC(C)(C)Nc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ncccc3Cl)c2n1
Show InChI InChI=1S/C18H21ClF2N8/c1-17(2,3)25-16-23-14(28-8-6-18(20,21)10-28)13-15(24-16)29(27-26-13)9-12-11(19)5-4-7-22-12/h4-5,7H,6,8-10H2,1-3H3,(H,23,24,25)
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300161
PNG
((3S)-1-[3-[(2-Chlorophenyl)methyl]-5-morpholino-tr...)
Show SMILES C[C@]1(O)CCN(C1)c1nc(nc2n(Cc3ccccc3Cl)nnc12)N1CCOCC1
Show InChI InChI=1S/C20H24ClN7O2/c1-20(29)6-7-27(13-20)17-16-18(23-19(22-17)26-8-10-30-11-9-26)28(25-24-16)12-14-4-2-3-5-15(14)21/h2-5,29H,6-13H2,1H3/t20-/m0/s1
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n/an/an/an/a 9.60n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300162
PNG
((3S)-3-Methyl-1-[5-morpholin-4-yl-3-[[2-(trifluoro...)
Show SMILES C[C@]1(O)CCN(C1)c1nc(nc2n(Cc3ccccc3C(F)(F)F)nnc12)N1CCOCC1
Show InChI InChI=1S/C21H24F3N7O2/c1-20(32)6-7-30(13-20)17-16-18(26-19(25-17)29-8-10-33-11-9-29)31(28-27-16)12-14-4-2-3-5-15(14)21(22,23)24/h2-5,32H,6-13H2,1H3/t20-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300165
PNG
((3R)-1-[3-[(2-Chlorophenyl)methyl]-5-morpholin-4-y...)
Show SMILES C[C@@]1(O)CCN(C1)c1nc(nc2n(Cc3ccccc3Cl)nnc12)N1CCOCC1
Show InChI InChI=1S/C20H24ClN7O2/c1-20(29)6-7-27(13-20)17-16-18(23-19(22-17)26-8-10-30-11-9-26)28(25-24-16)12-14-4-2-3-5-15(14)21/h2-5,29H,6-13H2,1H3/t20-/m1/s1
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n/an/an/an/a 220n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300178
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES FC1(F)CCN(C1)c1nc(OC2COC2)nc2n(Cc3ccccc3Cl)nnc12
Show InChI InChI=1S/C18H17ClF2N6O2/c19-13-4-2-1-3-11(13)7-27-16-14(24-25-27)15(26-6-5-18(20,21)10-26)22-17(23-16)29-12-8-28-9-12/h1-4,12H,5-10H2
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300181
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC(C)(C)COc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C20H23ClF2N6O/c1-19(2,3)12-30-18-24-16(28-9-8-20(22,23)11-28)15-17(25-18)29(27-26-15)10-13-6-4-5-7-14(13)21/h4-7H,8-12H2,1-3H3
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n/an/an/an/a 0.800n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300187
PNG
(1-[3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrro...)
Show SMILES CC(C)(O)COc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H21ClF2N6O2/c1-18(2,29)11-30-17-23-15(27-8-7-19(21,22)10-27)14-16(24-17)28(26-25-14)9-12-5-3-4-6-13(12)20/h3-6,29H,7-11H2,1-2H3
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n/an/an/an/a 15.7n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300188
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CCCOc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H19ClF2N6O/c1-2-9-28-17-22-15(26-8-7-18(20,21)11-26)14-16(23-17)27(25-24-14)10-12-5-3-4-6-13(12)19/h3-6H,2,7-11H2,1H3
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n/an/an/an/a 0.900n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300191
PNG
((3S)-1-[3-[(2-Chlorophenyl)methyl]-5-propan-2-ylox...)
Show SMILES CC(C)Oc1nc(N2CC[C@H](O)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H21ClN6O2/c1-11(2)27-18-20-16(24-8-7-13(26)10-24)15-17(21-18)25(23-22-15)9-12-5-3-4-6-14(12)19/h3-6,11,13,26H,7-10H2,1-2H3/t13-/m0/s1
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n/an/an/an/a 14.8n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300193
PNG
((3S)-1-[3-[(1-Methyltetrazol-5-yl)methyl]-5-propan...)
Show SMILES CC(C)Oc1nc(N2CC[C@H](O)C2)c2nnn(Cc3nnnn3C)c2n1
Show InChI InChI=1S/C14H20N10O2/c1-8(2)26-14-15-12(23-5-4-9(25)6-23)11-13(16-14)24(20-18-11)7-10-17-19-21-22(10)3/h8-9,25H,4-7H2,1-3H3/t9-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300195
PNG
(7-(3,3-Difluoropyrrolidin-1-yl)-5-(2,2-dimethylpro...)
Show SMILES CC(C)(C)COc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3S(C)(=O)=O)c2n1
Show InChI InChI=1S/C21H26F2N6O3S/c1-20(2,3)13-32-19-24-17(28-10-9-21(22,23)12-28)16-18(25-19)29(27-26-16)11-14-7-5-6-8-15(14)33(4,30)31/h5-8H,9-13H2,1-4H3
PDB

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n/an/an/an/a 3.90n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300201
PNG
(5-[[7-(3,3-Difluoropyrrolidin-1-yl)-5-[(2S)-1,1,1-...)
Show SMILES C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3nc(C)no3)c2n1)C(F)(F)F
Show InChI InChI=1S/C15H16F5N8O2/c1-7(15(18,19)20)29-13-22-11(27-4-3-14(16,17)6-27)10-12(23-13)28(26-24-10)5-9-21-8(2)25-30-9/h7H,3-6H2,1-2H3,(H,21,25)/t7-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300207
PNG
(N-[(3S)-1-[3-[(3-Chloropyridin-2-yl)methyl]-5-(2,2...)
Show SMILES CC(=O)N[C@H]1CCN(C1)c1nc(OCC(C)(C)C)nc2n(Cc3ncccc3Cl)nnc12
Show InChI InChI=1S/C21H27ClN8O2/c1-13(31)24-14-7-9-29(10-14)18-17-19(26-20(25-18)32-12-21(2,3)4)30(28-27-17)11-16-15(22)6-5-8-23-16/h5-6,8,14H,7,9-12H2,1-4H3,(H,24,31)/t14-/m0/s1
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n/an/an/an/a 168n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300222
PNG
(5-Butylsulfonyl-3-[(2-chlorophenyl)methyl]-7-(3,3-...)
Show SMILES CCCCS(=O)(=O)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H21ClF2N6O2S/c1-2-3-10-31(29,30)18-23-16(27-9-8-19(21,22)12-27)15-17(24-18)28(26-25-15)11-13-6-4-5-7-14(13)20/h4-7H,2-3,8-12H2,1H3
PDB

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n/an/an/an/a 8.80n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300226
PNG
(N-[(3S)-1-[5-(tert-butylamino)-3-[(2-chlorophenyl)...)
Show SMILES CC(=O)N[C@H]1CCN(C1)c1nc(NC(C)(C)C)nc2n(Cc3ccccc3Cl)nnc12
Show InChI InChI=1S/C21H27ClN8O/c1-13(31)23-15-9-10-29(12-15)18-17-19(25-20(24-18)26-21(2,3)4)30(28-27-17)11-14-7-5-6-8-16(14)22/h5-8,15H,9-12H2,1-4H3,(H,23,31)(H,24,25,26)/t15-/m0/s1
PDB

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n/an/an/an/a 38n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300129
PNG
(3-[(2-Chlorophenyl)methyl]-5-cyclobutyl-7-(3,3-dif...)
Show SMILES FC1(F)CCN(C1)c1nc(nc2n(Cc3ccccc3Cl)nnc12)C1CCC1
Show InChI InChI=1S/C19H19ClF2N6/c20-14-7-2-1-4-13(14)10-28-18-15(25-26-28)17(27-9-8-19(21,22)11-27)23-16(24-18)12-5-3-6-12/h1-2,4,7,12H,3,5-6,8-11H2
PDB

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n/an/an/an/a 1n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300132
PNG
(3-[(2-Chlorophenyl)methyl]-5-cyclopropyl-7-(3,3-di...)
Show SMILES FC1(F)CCN(C1)c1nc(nc2n(Cc3ccccc3Cl)nnc12)C1CC1
Show InChI InChI=1S/C18H17ClF2N6/c19-13-4-2-1-3-12(13)9-27-17-14(24-25-27)16(22-15(23-17)11-5-6-11)26-8-7-18(20,21)10-26/h1-4,11H,5-10H2
PDB

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n/an/an/an/a 1n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300133
PNG
(3-[[5-Cyclopropyl-7-(3,3-difluoropyrrolidin-1-yl)t...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(nc12)C1CC1)N1CCC(F)(F)C1
Show InChI InChI=1S/C15H16F2N8O/c1-8-10(22-26-21-8)6-25-14-11(20-23-25)13(18-12(19-14)9-2-3-9)24-5-4-15(16,17)7-24/h9H,2-7H2,1H3
PDB

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n/an/an/an/a 1n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300134
PNG
((3S)-1-[3-[(2-Chlorophenyl)methyl]-5-prop-1-en-2-y...)
Show SMILES CC(=C)c1nc(N2CC[C@H](O)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H19ClN6O/c1-11(2)16-20-17(24-8-7-13(26)10-24)15-18(21-16)25(23-22-15)9-12-5-3-4-6-14(12)19/h3-6,13,26H,1,7-10H2,2H3/t13-/m0/s1
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n/an/an/an/a 3.60n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300138
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES FC1(F)CCN(C1)c1nc(nc2n(Cc3ccccc3Cl)nnc12)N1CCCC1
Show InChI InChI=1S/C19H20ClF2N7/c20-14-6-2-1-5-13(14)11-29-17-15(25-26-29)16(28-10-7-19(21,22)12-28)23-18(24-17)27-8-3-4-9-27/h1-2,5-6H,3-4,7-12H2
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n/an/an/an/a 2.90n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300140
PNG
(N-tert-Butyl-3-[(2-chlorophenyl)methyl]-7-(3,3-dif...)
Show SMILES CC(C)(C)Nc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H22ClF2N7/c1-18(2,3)25-17-23-15(28-9-8-19(21,22)11-28)14-16(24-17)29(27-26-14)10-12-6-4-5-7-13(12)20/h4-7H,8-11H2,1-3H3,(H,23,24,25)
PDB

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n/an/an/an/a 365n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300152
PNG
(N-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2...)
Show SMILES CC(C)(C)Nc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3S(C)(=O)=O)c2n1
Show InChI InChI=1S/C20H25F2N7O2S/c1-19(2,3)25-18-23-16(28-10-9-20(21,22)12-28)15-17(24-18)29(27-26-15)11-13-7-5-6-8-14(13)32(4,30)31/h5-8H,9-12H2,1-4H3,(H,23,24,25)
PDB

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n/an/an/an/a 487n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300157
PNG
((3S)-1-[5-(tert-Butylamino)-3-[(2-chlorophenyl)met...)
Show SMILES CC(C)(C)Nc1nc(N2CC[C@H](O)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H24ClN7O/c1-19(2,3)23-18-21-16(26-9-8-13(28)11-26)15-17(22-18)27(25-24-15)10-12-6-4-5-7-14(12)20/h4-7,13,28H,8-11H2,1-3H3,(H,21,22,23)/t13-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300159
PNG
((3S)-1-[5-(tert-Butylamino)-3-[(4-methoxyphenyl)me...)
Show SMILES COc1ccc(Cn2nnc3c(nc(NC(C)(C)C)nc23)N2CC[C@](C)(O)C2)cc1
Show InChI InChI=1S/C21H29N7O2/c1-20(2,3)24-19-22-17(27-11-10-21(4,29)13-27)16-18(23-19)28(26-25-16)12-14-6-8-15(30-5)9-7-14/h6-9,29H,10-13H2,1-5H3,(H,22,23,24)/t21-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300160
PNG
((3R)-1-[5-(tert-Butylamino)-3-[(4-methoxyphenyl)me...)
Show SMILES COc1ccc(Cn2nnc3c(nc(NC(C)(C)C)nc23)N2CC[C@@](C)(O)C2)cc1
Show InChI InChI=1S/C21H29N7O2/c1-20(2,3)24-19-22-17(27-11-10-21(4,29)13-27)16-18(23-19)28(26-25-16)12-14-6-8-15(30-5)9-7-14/h6-9,29H,10-13H2,1-5H3,(H,22,23,24)/t21-/m1/s1
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n/an/an/an/a 56n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300160
PNG
((3R)-1-[5-(tert-Butylamino)-3-[(4-methoxyphenyl)me...)
Show SMILES COc1ccc(Cn2nnc3c(nc(NC(C)(C)C)nc23)N2CC[C@@](C)(O)C2)cc1
Show InChI InChI=1S/C21H29N7O2/c1-20(2,3)24-19-22-17(27-11-10-21(4,29)13-27)16-18(23-19)28(26-25-16)12-14-6-8-15(30-5)9-7-14/h6-9,29H,10-13H2,1-5H3,(H,22,23,24)/t21-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300163
PNG
(US9593123, Example 34)
Show SMILES C[C@]1(O)CCN(C1)c1nc(nc2n(Cc3ncccc3Cl)nnc12)N1CCOCC1
Show InChI InChI=1S/C19H23ClN8O2/c1-19(29)4-6-27(12-19)16-15-17(23-18(22-16)26-7-9-30-10-8-26)28(25-24-15)11-14-13(20)3-2-5-21-14/h2-3,5,29H,4,6-12H2,1H3/t19-/m0/s1
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n/an/an/an/a 45.3n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300174
PNG
(5-Butoxy-3-[(2-chlorophenyl)methyl]-7-(3,3-difluor...)
Show SMILES CCCCOc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H21ClF2N6O/c1-2-3-10-29-18-23-16(27-9-8-19(21,22)12-27)15-17(24-18)28(26-25-15)11-13-6-4-5-7-14(13)20/h4-7H,2-3,8-12H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300175
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES FCCOc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C17H16ClF3N6O/c18-12-4-2-1-3-11(12)9-27-15-13(24-25-27)14(22-16(23-15)28-8-6-19)26-7-5-17(20,21)10-26/h1-4H,5-10H2
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300176
PNG
(3-[(2-Chlorophenyl)methyl]-5-(cyclopropylmethoxy)-...)
Show SMILES FC1(F)CCN(C1)c1nc(OCC2CC2)nc2n(Cc3ccccc3Cl)nnc12
Show InChI InChI=1S/C19H19ClF2N6O/c20-14-4-2-1-3-13(14)9-28-17-15(25-26-28)16(27-8-7-19(21,22)11-27)23-18(24-17)29-10-12-5-6-12/h1-4,12H,5-11H2
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n/an/an/an/a 3.60n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300180
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES C[C@@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1)C(F)(F)F
Show InChI InChI=1S/C18H16ClF5N6O/c1-10(18(22,23)24)31-16-25-14(29-7-6-17(20,21)9-29)13-15(26-16)30(28-27-13)8-11-4-2-3-5-12(11)19/h2-5,10H,6-9H2,1H3/t10-/m1/s1
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n/an/an/an/a 2.10n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300181
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC(C)(C)COc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C20H23ClF2N6O/c1-19(2,3)12-30-18-24-16(28-9-8-20(22,23)11-28)15-17(25-18)29(27-26-15)10-13-6-4-5-7-14(13)21/h4-7H,8-12H2,1-3H3
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300194
PNG
(7-(3,3-Difluoropyrrolidin-1-yl)-5-(2,2-dimethylpro...)
Show SMILES Cn1nnnc1Cn1nnc2c(nc(OCC(C)(C)C)nc12)N1CCC(F)(F)C1
Show InChI InChI=1S/C16H22F2N10O/c1-15(2,3)9-29-14-19-12(27-6-5-16(17,18)8-27)11-13(20-14)28(24-22-11)7-10-21-23-25-26(10)4/h5-9H2,1-4H3
PDB

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n/an/an/an/a 11.9n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300194
PNG
(7-(3,3-Difluoropyrrolidin-1-yl)-5-(2,2-dimethylpro...)
Show SMILES Cn1nnnc1Cn1nnc2c(nc(OCC(C)(C)C)nc12)N1CCC(F)(F)C1
Show InChI InChI=1S/C16H22F2N10O/c1-15(2,3)9-29-14-19-12(27-6-5-16(17,18)8-27)11-13(20-14)28(24-22-11)7-10-21-23-25-26(10)4/h5-9H2,1-4H3
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300195
PNG
(7-(3,3-Difluoropyrrolidin-1-yl)-5-(2,2-dimethylpro...)
Show SMILES CC(C)(C)COc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3S(C)(=O)=O)c2n1
Show InChI InChI=1S/C21H26F2N6O3S/c1-20(2,3)13-32-19-24-17(28-10-9-21(22,23)12-28)16-18(25-19)29(27-26-16)11-14-7-5-6-8-15(14)33(4,30)31/h5-8H,9-13H2,1-4H3
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300202
PNG
(7-(3,3-Difluoropyrrolidin-1-yl)-3-[(1-methyltetraz...)
Show SMILES C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3nnnn3C)c2n1)C(F)(F)F
Show InChI InChI=1S/C14H15F5N10O/c1-7(14(17,18)19)30-12-20-10(28-4-3-13(15,16)6-28)9-11(21-12)29(25-23-9)5-8-22-24-26-27(8)2/h7H,3-6H2,1-2H3/t7-/m0/s1
PDB

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n/an/an/an/a 42.3n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300206
PNG
(N-[(3S)-1-[3-[(2-Chlorophenyl)methyl]-5-(2,2-dimet...)
Show SMILES CC(=O)N[C@H]1CCN(C1)c1nc(OCC(C)(C)C)nc2n(Cc3ccccc3Cl)nnc12
Show InChI InChI=1S/C22H28ClN7O2/c1-14(31)24-16-9-10-29(12-16)19-18-20(26-21(25-19)32-13-22(2,3)4)30(28-27-18)11-15-7-5-6-8-17(15)23/h5-8,16H,9-13H2,1-4H3,(H,24,31)/t16-/m0/s1
PDB

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n/an/an/an/a 58.2n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300212
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES FC(F)(F)CSc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C17H14ClF5N6S/c18-11-4-2-1-3-10(11)7-29-14-12(26-27-29)13(28-6-5-16(19,20)8-28)24-15(25-14)30-9-17(21,22)23/h1-4H,5-9H2
PDB

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n/an/an/an/a 1.90n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300212
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES FC(F)(F)CSc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C17H14ClF5N6S/c18-11-4-2-1-3-10(11)7-29-14-12(26-27-29)13(28-6-5-16(19,20)8-28)24-15(25-14)30-9-17(21,22)23/h1-4H,5-9H2
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300216
PNG
(5-Benzylsulfonyl-3-[(2-chlorophenyl)methyl]-7-(3,3...)
Show SMILES FC1(F)CCN(C1)c1nc(nc2n(Cc3ccccc3Cl)nnc12)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C22H19ClF2N6O2S/c23-17-9-5-4-8-16(17)12-31-20-18(28-29-31)19(30-11-10-22(24,25)14-30)26-21(27-20)34(32,33)13-15-6-2-1-3-7-15/h1-9H,10-14H2
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300218
PNG
(2-[3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrro...)
Show SMILES OCCSc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C17H17ClF2N6OS/c18-12-4-2-1-3-11(12)9-26-15-13(23-24-26)14(21-16(22-15)28-8-7-27)25-6-5-17(19,20)10-25/h1-4,27H,5-10H2
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n/an/an/an/a 7.40n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300219
PNG
(1-[3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrro...)
Show SMILES CC(O)CSc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H19ClF2N6OS/c1-11(28)9-29-17-22-15(26-7-6-18(20,21)10-26)14-16(23-17)27(25-24-14)8-12-4-2-3-5-13(12)19/h2-5,11,28H,6-10H2,1H3
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300220
PNG
(5-Butylsulfanyl-3-[(2-chlorophenyl)methyl]-7-(3,3-...)
Show SMILES CCCCSc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H21ClF2N6S/c1-2-3-10-29-18-23-16(27-9-8-19(21,22)12-27)15-17(24-18)28(26-25-15)11-13-6-4-5-7-14(13)20/h4-7H,2-3,8-12H2,1H3
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n/an/an/an/a 6.90n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300224
PNG
(1-[3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrro...)
Show SMILES CC(O)CS(=O)(=O)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H19ClF2N6O3S/c1-11(28)9-31(29,30)17-22-15(26-7-6-18(20,21)10-26)14-16(23-17)27(25-24-14)8-12-4-2-3-5-13(12)19/h2-5,11,28H,6-10H2,1H3
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300130
PNG
(5-Cyclopropyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(...)
Show SMILES COc1ccc(Cn2nnc3c(nc(nc23)C2CC2)N2CCC(F)(F)C2)cc1
Show InChI InChI=1S/C19H20F2N6O/c1-28-14-6-2-12(3-7-14)10-27-18-15(24-25-27)17(22-16(23-18)13-4-5-13)26-9-8-19(20,21)11-26/h2-3,6-7,13H,4-5,8-11H2,1H3
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n/an/an/an/a 6.40n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300136
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CCNc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C17H18ClF2N7/c1-2-21-16-22-14(26-8-7-17(19,20)10-26)13-15(23-16)27(25-24-13)9-11-5-3-4-6-12(11)18/h3-6H,2,7-10H2,1H3,(H,21,22,23)
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n/an/an/an/a 4.5n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300142
PNG
(4-[3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrro...)
Show SMILES FC1(F)CCN(C1)c1nc(nc2n(Cc3ccccc3Cl)nnc12)N1CCOCC1
Show InChI InChI=1S/C19H20ClF2N7O/c20-14-4-2-1-3-13(14)11-29-17-15(25-26-29)16(28-6-5-19(21,22)12-28)23-18(24-17)27-7-9-30-10-8-27/h1-4H,5-12H2
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n/an/an/an/a 3.5n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300145
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC(C)(C)CNc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C20H24ClF2N7/c1-19(2,3)11-24-18-25-16(29-9-8-20(22,23)12-29)15-17(26-18)30(28-27-15)10-13-6-4-5-7-14(13)21/h4-7H,8-12H2,1-3H3,(H,24,25,26)
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n/an/an/an/a 3.10n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300145
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC(C)(C)CNc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C20H24ClF2N7/c1-19(2,3)11-24-18-25-16(29-9-8-20(22,23)12-29)15-17(26-18)30(28-27-15)10-13-6-4-5-7-14(13)21/h4-7H,8-12H2,1-3H3,(H,24,25,26)
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300147
PNG
(3-[(2-Chlorophenyl)methyl]-N-cyclobutyl-7-(3,3-dif...)
Show SMILES CN(C1CCC1)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C20H22ClF2N7/c1-28(14-6-4-7-14)19-24-17(29-10-9-20(22,23)12-29)16-18(25-19)30(27-26-16)11-13-5-2-3-8-15(13)21/h2-3,5,8,14H,4,6-7,9-12H2,1H3
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n/an/an/an/a 8.10n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300156
PNG
(N-[(3S)-1-[5-(tert-Butylamino)-3-[(3-chloropyridin...)
Show SMILES CC(=O)N[C@H]1CCN(C1)c1nc(NC(C)(C)C)nc2n(Cc3ncccc3Cl)nnc12
Show InChI InChI=1S/C20H26ClN9O/c1-12(31)23-13-7-9-29(10-13)17-16-18(25-19(24-17)26-20(2,3)4)30(28-27-16)11-15-14(21)6-5-8-22-15/h5-6,8,13H,7,9-11H2,1-4H3,(H,23,31)(H,24,25,26)/t13-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300161
PNG
((3S)-1-[3-[(2-Chlorophenyl)methyl]-5-morpholino-tr...)
Show SMILES C[C@]1(O)CCN(C1)c1nc(nc2n(Cc3ccccc3Cl)nnc12)N1CCOCC1
Show InChI InChI=1S/C20H24ClN7O2/c1-20(29)6-7-27(13-20)17-16-18(23-19(22-17)26-8-10-30-11-9-26)28(25-24-16)12-14-4-2-3-5-15(14)21/h2-5,29H,6-13H2,1H3/t20-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300162
PNG
((3S)-3-Methyl-1-[5-morpholin-4-yl-3-[[2-(trifluoro...)
Show SMILES C[C@]1(O)CCN(C1)c1nc(nc2n(Cc3ccccc3C(F)(F)F)nnc12)N1CCOCC1
Show InChI InChI=1S/C21H24F3N7O2/c1-20(32)6-7-30(13-20)17-16-18(26-19(25-17)29-8-10-33-11-9-29)31(28-27-16)12-14-4-2-3-5-15(14)21(22,23)24/h2-5,32H,6-13H2,1H3/t20-/m0/s1
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n/an/an/an/a 7.20n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300164
PNG
((3S)-3-Methyl-1-[3-[(3-methyl-1,2,4-oxadiazol-5-yl...)
Show SMILES Cc1noc(Cn2nnc3c(nc(nc23)N2CCOCC2)N2CC[C@](C)(O)C2)n1
Show InChI InChI=1S/C17H23N9O3/c1-11-18-12(29-22-11)9-26-15-13(21-23-26)14(25-4-3-17(2,27)10-25)19-16(20-15)24-5-7-28-8-6-24/h27H,3-10H2,1-2H3/t17-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300166
PNG
((3R)-3-Methyl-1-[5-morpholin-4-yl-3-[[2-(trifluoro...)
Show SMILES C[C@@]1(O)CCN(C1)c1nc(nc2n(Cc3ccccc3C(F)(F)F)nnc12)N1CCOCC1
Show InChI InChI=1S/C21H24F3N7O2/c1-20(32)6-7-30(13-20)17-16-18(26-19(25-17)29-8-10-33-11-9-29)31(28-27-16)12-14-4-2-3-5-15(14)21(22,23)24/h2-5,32H,6-13H2,1H3/t20-/m1/s1
PDB

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n/an/an/an/a 23.6n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300170
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC(Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1)C(F)(F)F
Show InChI InChI=1S/C18H16ClF5N6O/c1-10(18(22,23)24)31-16-25-14(29-7-6-17(20,21)9-29)13-15(26-16)30(28-27-13)8-11-4-2-3-5-12(11)19/h2-5,10H,6-9H2,1H3
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300172
PNG
(3-[(2-Chlorophenyl)methyl]-5-(2,2-difluoroethoxy)-...)
Show SMILES FC(F)COc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C17H15ClF4N6O/c18-11-4-2-1-3-10(11)7-28-15-13(25-26-28)14(27-6-5-17(21,22)9-27)23-16(24-15)29-8-12(19)20/h1-4,12H,5-9H2
PDB

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n/an/an/an/a 26.4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300172
PNG
(3-[(2-Chlorophenyl)methyl]-5-(2,2-difluoroethoxy)-...)
Show SMILES FC(F)COc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C17H15ClF4N6O/c18-11-4-2-1-3-10(11)7-28-15-13(25-26-28)14(27-6-5-17(21,22)9-27)23-16(24-15)29-8-12(19)20/h1-4,12H,5-9H2
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300179
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC1(COc2nc(N3CCC(F)(F)C3)c3nnn(Cc4ccccc4Cl)c3n2)COC1
Show InChI InChI=1S/C20H21ClF2N6O2/c1-19(10-30-11-19)12-31-18-24-16(28-7-6-20(22,23)9-28)15-17(25-18)29(27-26-15)8-13-4-2-3-5-14(13)21/h2-5H,6-12H2,1H3
PDB

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n/an/an/an/a 2.80n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300186
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES COCC(C)Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H21ClF2N6O2/c1-12(10-29-2)30-18-23-16(27-8-7-19(21,22)11-27)15-17(24-18)28(26-25-15)9-13-5-3-4-6-14(13)20/h3-6,12H,7-11H2,1-2H3
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n/an/an/an/a 8.80n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300196
PNG
(3-[[7-(3,3-Difluoropyrrolidin-1-yl)-5-(2,2-dimethy...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(OCC(C)(C)C)nc12)N1CCC(F)(F)C1
Show InChI InChI=1S/C17H22F2N8O2/c1-10-11(24-29-23-10)7-27-14-12(22-25-27)13(26-6-5-17(18,19)8-26)20-15(21-14)28-9-16(2,3)4/h5-9H2,1-4H3
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300197
PNG
(7-(3,3-Difluoropyrrolidin-1-yl)-3-[[2-(trifluorome...)
Show SMILES C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3C(F)(F)F)c2n1)C(F)(F)F
Show InChI InChI=1S/C19H16F8N6O/c1-10(18(22,23)24)34-16-28-14(32-7-6-17(20,21)9-32)13-15(29-16)33(31-30-13)8-11-4-2-3-5-12(11)19(25,26)27/h2-5,10H,6-9H2,1H3/t10-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300198
PNG
(7-(3,3-Difluoropyrrolidin-1-yl)-3-[(2-methyl sulfo...)
Show SMILES C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3S(C)(=O)=O)c2n1)C(F)(F)F
Show InChI InChI=1S/C19H19F5N6O3S/c1-11(19(22,23)24)33-17-25-15(29-8-7-18(20,21)10-29)14-16(26-17)30(28-27-14)9-12-5-3-4-6-13(12)34(2,31)32/h3-6,11H,7-10H2,1-2H3/t11-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300211
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CCSc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C17H17ClF2N6S/c1-2-27-16-21-14(25-8-7-17(19,20)10-25)13-15(22-16)26(24-23-13)9-11-5-3-4-6-12(11)18/h3-6H,2,7-10H2,1H3
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n/an/an/an/a 0.700n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300214
PNG
(5-tert-Butylsulfanyl-3-[(2-chlorophenyl)methyl]-7-...)
Show SMILES CC(C)(C)Sc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H21ClF2N6S/c1-18(2,3)29-17-23-15(27-9-8-19(21,22)11-27)14-16(24-17)28(26-25-14)10-12-6-4-5-7-13(12)20/h4-7H,8-11H2,1-3H3
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n/an/an/an/a 0.900n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300216
PNG
(5-Benzylsulfonyl-3-[(2-chlorophenyl)methyl]-7-(3,3...)
Show SMILES FC1(F)CCN(C1)c1nc(nc2n(Cc3ccccc3Cl)nnc12)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C22H19ClF2N6O2S/c23-17-9-5-4-8-16(17)12-31-20-18(28-29-31)19(30-11-10-22(24,25)14-30)26-21(27-20)34(32,33)13-15-6-2-1-3-7-15/h1-9H,10-14H2
PDB

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n/an/an/an/a 83n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300217
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC(C)S(=O)(=O)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H19ClF2N6O2S/c1-11(2)30(28,29)17-22-15(26-8-7-18(20,21)10-26)14-16(23-17)27(25-24-14)9-12-5-3-4-6-13(12)19/h3-6,11H,7-10H2,1-2H3
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n/an/an/an/a 1.70n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300221
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC(C)CSc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H21ClF2N6S/c1-12(2)10-29-18-23-16(27-8-7-19(21,22)11-27)15-17(24-18)28(26-25-15)9-13-5-3-4-6-14(13)20/h3-6,12H,7-11H2,1-2H3
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300139
PNG
(3-[(2-Chlorophenyl)methyl]-N-cyclobutyl-7-(3,3-dif...)
Show SMILES FC1(F)CCN(C1)c1nc(NC2CCC2)nc2n(Cc3ccccc3Cl)nnc12
Show InChI InChI=1S/C19H20ClF2N7/c20-14-7-2-1-4-12(14)10-29-17-15(26-27-29)16(28-9-8-19(21,22)11-28)24-18(25-17)23-13-5-3-6-13/h1-2,4,7,13H,3,5-6,8-11H2,(H,23,24,25)
PDB

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n/an/an/an/a 2.60n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300142
PNG
(4-[3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrro...)
Show SMILES FC1(F)CCN(C1)c1nc(nc2n(Cc3ccccc3Cl)nnc12)N1CCOCC1
Show InChI InChI=1S/C19H20ClF2N7O/c20-14-4-2-1-3-13(14)11-29-17-15(25-26-29)16(28-6-5-19(21,22)12-28)23-18(24-17)27-7-9-30-10-8-27/h1-4H,5-12H2
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300154
PNG
(N-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(1...)
Show SMILES Cn1nnnc1Cn1nnc2c(nc(NC(C)(C)C)nc12)N1CCC(F)(F)C1
Show InChI InChI=1S/C15H21F2N11/c1-14(2,3)20-13-18-11(27-6-5-15(16,17)8-27)10-12(19-13)28(24-22-10)7-9-21-23-25-26(9)4/h5-8H2,1-4H3,(H,18,19,20)
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300155
PNG
(N-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(4...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(NC(C)(C)C)nc12)N1CCC(F)(F)C1
Show InChI InChI=1S/C16H21F2N9O/c1-9-10(24-28-23-9)7-27-13-11(22-25-27)12(26-6-5-16(17,18)8-26)19-14(20-13)21-15(2,3)4/h5-8H2,1-4H3,(H,19,20,21)
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n/an/an/an/a 1n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300156
PNG
(N-[(3S)-1-[5-(tert-Butylamino)-3-[(3-chloropyridin...)
Show SMILES CC(=O)N[C@H]1CCN(C1)c1nc(NC(C)(C)C)nc2n(Cc3ncccc3Cl)nnc12
Show InChI InChI=1S/C20H26ClN9O/c1-12(31)23-13-7-9-29(10-13)17-16-18(25-19(24-17)26-20(2,3)4)30(28-27-16)11-15-14(21)6-5-8-22-15/h5-6,8,13H,7,9-11H2,1-4H3,(H,23,31)(H,24,25,26)/t13-/m0/s1
PDB

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n/an/an/an/a 267n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300158
PNG
((3S)-1-[5-(tert-Butylamino)-3-[(1-methyltetrazol-5...)
Show SMILES Cn1nnnc1Cn1nnc2c(nc(NC(C)(C)C)nc12)N1CC[C@H](O)C1
Show InChI InChI=1S/C15H23N11O/c1-15(2,3)18-14-16-12(25-6-5-9(27)7-25)11-13(17-14)26(22-20-11)8-10-19-21-23-24(10)4/h9,27H,5-8H2,1-4H3,(H,16,17,18)/t9-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300174
PNG
(5-Butoxy-3-[(2-chlorophenyl)methyl]-7-(3,3-difluor...)
Show SMILES CCCCOc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H21ClF2N6O/c1-2-3-10-29-18-23-16(27-9-8-19(21,22)12-27)15-17(24-18)28(26-25-15)11-13-6-4-5-7-14(13)20/h4-7H,2-3,8-12H2,1H3
PDB

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n/an/an/an/a 1.20n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300175
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES FCCOc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C17H16ClF3N6O/c18-12-4-2-1-3-11(12)9-27-15-13(24-25-27)14(22-16(23-15)28-8-6-19)26-7-5-17(20,21)10-26/h1-4H,5-10H2
PDB

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n/an/an/an/a 5.30n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300190
PNG
((3S)-1-[5-(2,2,2-Trifluoroethoxy)-3-[[2-(trifluoro...)
Show SMILES O[C@H]1CCN(C1)c1nc(OCC(F)(F)F)nc2n(Cc3ccccc3C(F)(F)F)nnc12
Show InChI InChI=1S/C18H16F6N6O2/c19-17(20,21)9-32-16-25-14(29-6-5-11(31)8-29)13-15(26-16)30(28-27-13)7-10-3-1-2-4-12(10)18(22,23)24/h1-4,11,31H,5-9H2/t11-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300196
PNG
(3-[[7-(3,3-Difluoropyrrolidin-1-yl)-5-(2,2-dimethy...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(OCC(C)(C)C)nc12)N1CCC(F)(F)C1
Show InChI InChI=1S/C17H22F2N8O2/c1-10-11(24-29-23-10)7-27-14-12(22-25-27)13(26-6-5-17(18,19)8-26)20-15(21-14)28-9-16(2,3)4/h5-9H2,1-4H3
PDB

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n/an/an/an/a 1.70n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300199
PNG
(3-[(3-Chloropyridin-2-yl)methyl]-7-(3,3-difluoropy...)
Show SMILES C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ncccc3Cl)c2n1)C(F)(F)F
Show InChI InChI=1S/C17H15ClF5N7O/c1-9(17(21,22)23)31-15-25-13(29-6-4-16(19,20)8-29)12-14(26-15)30(28-27-12)7-11-10(18)3-2-5-24-11/h2-3,5,9H,4,6-8H2,1H3/t9-/m0/s1
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n/an/an/an/a 5.10n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300200
PNG
(2-[[7-(3,3-Difluoropyrrolidin-1-yl)-5-[(2S)-1,1,1-...)
Show SMILES C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3nnc(C)o3)c2n1)C(F)(F)F
Show InChI InChI=1S/C15H15F5N8O2/c1-7(15(18,19)20)29-13-21-11(27-4-3-14(16,17)6-27)10-12(22-13)28(26-25-10)5-9-24-23-8(2)30-9/h7H,3-6H2,1-2H3/t7-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300202
PNG
(7-(3,3-Difluoropyrrolidin-1-yl)-3-[(1-methyltetraz...)
Show SMILES C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3nnnn3C)c2n1)C(F)(F)F
Show InChI InChI=1S/C14H15F5N10O/c1-7(14(17,18)19)30-12-20-10(28-4-3-13(15,16)6-28)9-11(21-12)29(25-23-9)5-8-22-24-26-27(8)2/h7H,3-6H2,1-2H3/t7-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300203
PNG
(3-[[7-(3,3-Difluoropyrrolidin-1-yl)-5-[(2S)-1,1,1-...)
Show SMILES C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3nonc3C)c2n1)C(F)(F)F
Show InChI InChI=1S/C15H15F5N8O2/c1-7-9(25-30-24-7)5-28-12-10(23-26-28)11(27-4-3-14(16,17)6-27)21-13(22-12)29-8(2)15(18,19)20/h8H,3-6H2,1-2H3/t8-/m0/s1
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n/an/an/an/a 1.80n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300204
PNG
(7-(3,3-Difluoropyrrolidin-1-yl)-5-[(2S)-1,1,1-trif...)
Show SMILES C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(CCC(F)(F)F)c2n1)C(F)(F)F
Show InChI InChI=1S/C14H14F8N6O/c1-7(14(20,21)22)29-11-23-9(27-4-2-12(15,16)6-27)8-10(24-11)28(26-25-8)5-3-13(17,18)19/h7H,2-6H2,1H3/t7-/m0/s1
PDB

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n/an/an/an/a 4.30n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300204
PNG
(7-(3,3-Difluoropyrrolidin-1-yl)-5-[(2S)-1,1,1-trif...)
Show SMILES C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(CCC(F)(F)F)c2n1)C(F)(F)F
Show InChI InChI=1S/C14H14F8N6O/c1-7(14(20,21)22)29-11-23-9(27-4-2-12(15,16)6-27)8-10(24-11)28(26-25-8)5-3-13(17,18)19/h7H,2-6H2,1H3/t7-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300208
PNG
(N-[(3S)-1-[5-(2,2-Dimethylpropoxy)-3-[(4-methyl-1,...)
Show SMILES CC(=O)N[C@H]1CCN(C1)c1nc(OCC(C)(C)C)nc2n(Cc3nonc3C)nnc12
Show InChI InChI=1S/C19H27N9O3/c1-11-14(25-31-24-11)9-28-17-15(23-26-28)16(21-18(22-17)30-10-19(3,4)5)27-7-6-13(8-27)20-12(2)29/h13H,6-10H2,1-5H3,(H,20,29)/t13-/m0/s1
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n/an/an/an/a 72.7n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300209
PNG
(N-[(3S)-1-[3-[(2-Chlorophenyl)methyl]-5-[(2S)-1,1,...)
Show SMILES C[C@H](Oc1nc(N2CC[C@@H](C2)NC(C)=O)c2nnn(Cc3ccccc3Cl)c2n1)C(F)(F)F
Show InChI InChI=1S/C20H21ClF3N7O2/c1-11(20(22,23)24)33-19-26-17(30-8-7-14(10-30)25-12(2)32)16-18(27-19)31(29-28-16)9-13-5-3-4-6-15(13)21/h3-6,11,14H,7-10H2,1-2H3,(H,25,32)/t11-,14-/m0/s1
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n/an/an/an/a 159n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300210
PNG
(N-[(3S)-1-[3-[[2-(Trifluoromethyl)phenyl]methyl]-5...)
Show SMILES C[C@H](Oc1nc(N2CC[C@@H](C2)NC(C)=O)c2nnn(Cc3ccccc3C(F)(F)F)c2n1)C(F)(F)F
Show InChI InChI=1S/C21H21F6N7O2/c1-11(20(22,23)24)36-19-29-17(33-8-7-14(10-33)28-12(2)35)16-18(30-19)34(32-31-16)9-13-5-3-4-6-15(13)21(25,26)27/h3-6,11,14H,7-10H2,1-2H3,(H,28,35)/t11-,14-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300219
PNG
(1-[3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrro...)
Show SMILES CC(O)CSc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H19ClF2N6OS/c1-11(28)9-29-17-22-15(26-7-6-18(20,21)10-26)14-16(23-17)27(25-24-14)8-12-4-2-3-5-13(12)19/h2-5,11,28H,6-10H2,1H3
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n/an/an/an/a 15.6n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300220
PNG
(5-Butylsulfanyl-3-[(2-chlorophenyl)methyl]-7-(3,3-...)
Show SMILES CCCCSc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H21ClF2N6S/c1-2-3-10-29-18-23-16(27-9-8-19(21,22)12-27)15-17(24-18)28(26-25-15)11-13-6-4-5-7-14(13)20/h4-7H,2-3,8-12H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300221
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC(C)CSc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H21ClF2N6S/c1-12(2)10-29-18-23-16(27-8-7-19(21,22)11-27)15-17(24-18)28(26-25-15)9-13-5-3-4-6-14(13)20/h3-6,12H,7-11H2,1-2H3
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n/an/an/an/a 2.5n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300222
PNG
(5-Butylsulfonyl-3-[(2-chlorophenyl)methyl]-7-(3,3-...)
Show SMILES CCCCS(=O)(=O)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H21ClF2N6O2S/c1-2-3-10-31(29,30)18-23-16(27-9-8-19(21,22)12-27)15-17(24-18)28(26-25-15)11-13-6-4-5-7-14(13)20/h4-7H,2-3,8-12H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300129
PNG
(3-[(2-Chlorophenyl)methyl]-5-cyclobutyl-7-(3,3-dif...)
Show SMILES FC1(F)CCN(C1)c1nc(nc2n(Cc3ccccc3Cl)nnc12)C1CCC1
Show InChI InChI=1S/C19H19ClF2N6/c20-14-7-2-1-4-13(14)10-28-18-15(25-26-28)17(27-9-8-19(21,22)11-27)23-16(24-18)12-5-3-6-12/h1-2,4,7,12H,3,5-6,8-11H2
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300133
PNG
(3-[[5-Cyclopropyl-7-(3,3-difluoropyrrolidin-1-yl)t...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(nc12)C1CC1)N1CCC(F)(F)C1
Show InChI InChI=1S/C15H16F2N8O/c1-8-10(22-26-21-8)6-25-14-11(20-23-25)13(18-12(19-14)9-2-3-9)24-5-4-15(16,17)7-24/h9H,2-7H2,1H3
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300139
PNG
(3-[(2-Chlorophenyl)methyl]-N-cyclobutyl-7-(3,3-dif...)
Show SMILES FC1(F)CCN(C1)c1nc(NC2CCC2)nc2n(Cc3ccccc3Cl)nnc12
Show InChI InChI=1S/C19H20ClF2N7/c20-14-7-2-1-4-12(14)10-29-17-15(26-27-29)16(28-9-8-19(21,22)11-28)24-18(25-17)23-13-5-3-6-13/h1-2,4,7,13H,3,5-6,8-11H2,(H,23,24,25)
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300140
PNG
(N-tert-Butyl-3-[(2-chlorophenyl)methyl]-7-(3,3-dif...)
Show SMILES CC(C)(C)Nc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H22ClF2N7/c1-18(2,3)25-17-23-15(28-9-8-19(21,22)11-28)14-16(24-17)29(27-26-14)10-12-6-4-5-7-13(12)20/h4-7H,8-11H2,1-3H3,(H,23,24,25)
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n/an/an/an/a 0.900n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300141
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC1(COC1)Nc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H20ClF2N7O/c1-18(10-30-11-18)25-17-23-15(28-7-6-19(21,22)9-28)14-16(24-17)29(27-26-14)8-12-4-2-3-5-13(12)20/h2-5H,6-11H2,1H3,(H,23,24,25)
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300144
PNG
(N-tert-Butyl-3-[(2-chlorophenyl)methyl]-7-(3,3-dif...)
Show SMILES CN(c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1)C(C)(C)C
Show InChI InChI=1S/C20H24ClF2N7/c1-19(2,3)28(4)18-24-16(29-10-9-20(22,23)12-29)15-17(25-18)30(27-26-15)11-13-7-5-6-8-14(13)21/h5-8H,9-12H2,1-4H3
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n/an/an/an/a 2.20n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300148
PNG
((3S)-1-[5-(tert-Butylamino)-3-[(4-methoxyphenyl)me...)
Show SMILES COc1ccc(Cn2nnc3c(nc(NC(C)(C)C)nc23)N2CC[C@H](O)C2)cc1
Show InChI InChI=1S/C20H27N7O2/c1-20(2,3)23-19-21-17(26-10-9-14(28)12-26)16-18(22-19)27(25-24-16)11-13-5-7-15(29-4)8-6-13/h5-8,14,28H,9-12H2,1-4H3,(H,21,22,23)/t14-/m0/s1
PDB

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n/an/an/an/a 27.4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300148
PNG
((3S)-1-[5-(tert-Butylamino)-3-[(4-methoxyphenyl)me...)
Show SMILES COc1ccc(Cn2nnc3c(nc(NC(C)(C)C)nc23)N2CC[C@H](O)C2)cc1
Show InChI InChI=1S/C20H27N7O2/c1-20(2,3)23-19-21-17(26-10-9-14(28)12-26)16-18(22-19)27(25-24-16)11-13-5-7-15(29-4)8-6-13/h5-8,14,28H,9-12H2,1-4H3,(H,21,22,23)/t14-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300150
PNG
(N-[(3S)-1-[5-(tert-Butylamino)-3-[(4-methoxyphenyl...)
Show SMILES COc1ccc(Cn2nnc3c(nc(NC(C)(C)C)nc23)N2CC[C@@H](C2)NC(C)=O)cc1
Show InChI InChI=1S/C22H30N8O2/c1-14(31)23-16-10-11-29(13-16)19-18-20(25-21(24-19)26-22(2,3)4)30(28-27-18)12-15-6-8-17(32-5)9-7-15/h6-9,16H,10-13H2,1-5H3,(H,23,31)(H,24,25,26)/t16-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300151
PNG
(N-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[2...)
Show SMILES CC(C)(C)Nc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3C(F)(F)F)c2n1
Show InChI InChI=1S/C20H22F5N7/c1-18(2,3)28-17-26-15(31-9-8-19(21,22)11-31)14-16(27-17)32(30-29-14)10-12-6-4-5-7-13(12)20(23,24)25/h4-7H,8-11H2,1-3H3,(H,26,27,28)
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300153
PNG
(N-tert-Butyl-3-[(3-chloropyridin-2-yl)methyl]-7-(3...)
Show SMILES CC(C)(C)Nc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ncccc3Cl)c2n1
Show InChI InChI=1S/C18H21ClF2N8/c1-17(2,3)25-16-23-14(28-8-6-18(20,21)10-28)13-15(24-16)29(27-26-13)9-12-11(19)5-4-7-22-12/h4-5,7H,6,8-10H2,1-3H3,(H,23,24,25)
PDB

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n/an/an/an/a 3.40n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300155
PNG
(N-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(4...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(NC(C)(C)C)nc12)N1CCC(F)(F)C1
Show InChI InChI=1S/C16H21F2N9O/c1-9-10(24-28-23-9)7-27-13-11(22-25-27)12(26-6-5-16(17,18)8-26)19-14(20-13)21-15(2,3)4/h5-8H2,1-4H3,(H,19,20,21)
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300163
PNG
(US9593123, Example 34)
Show SMILES C[C@]1(O)CCN(C1)c1nc(nc2n(Cc3ncccc3Cl)nnc12)N1CCOCC1
Show InChI InChI=1S/C19H23ClN8O2/c1-19(29)4-6-27(12-19)16-15-17(23-18(22-16)26-7-9-30-10-8-26)28(25-24-15)11-14-13(20)3-2-5-21-14/h2-3,5,29H,4,6-12H2,1H3/t19-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300165
PNG
((3R)-1-[3-[(2-Chlorophenyl)methyl]-5-morpholin-4-y...)
Show SMILES C[C@@]1(O)CCN(C1)c1nc(nc2n(Cc3ccccc3Cl)nnc12)N1CCOCC1
Show InChI InChI=1S/C20H24ClN7O2/c1-20(29)6-7-27(13-20)17-16-18(23-19(22-17)26-8-10-30-11-9-26)28(25-24-16)12-14-4-2-3-5-15(14)21/h2-5,29H,6-13H2,1H3/t20-/m1/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300166
PNG
((3R)-3-Methyl-1-[5-morpholin-4-yl-3-[[2-(trifluoro...)
Show SMILES C[C@@]1(O)CCN(C1)c1nc(nc2n(Cc3ccccc3C(F)(F)F)nnc12)N1CCOCC1
Show InChI InChI=1S/C21H24F3N7O2/c1-20(32)6-7-30(13-20)17-16-18(26-19(25-17)29-8-10-33-11-9-29)31(28-27-16)12-14-4-2-3-5-15(14)21(22,23)24/h2-5,32H,6-13H2,1H3/t20-/m1/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300168
PNG
((3R)-3-Methyl-1-[3-[(3-methyl-1,2,4-oxadiazol-5-yl...)
Show SMILES Cc1noc(Cn2nnc3c(nc(nc23)N2CCOCC2)N2CC[C@@](C)(O)C2)n1
Show InChI InChI=1S/C17H23N9O3/c1-11-18-12(29-22-11)9-26-15-13(21-23-26)14(25-4-3-17(2,27)10-25)19-16(20-15)24-5-7-28-8-6-24/h27H,3-10H2,1-2H3/t17-/m1/s1
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n/an/an/an/a 301n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300176
PNG
(3-[(2-Chlorophenyl)methyl]-5-(cyclopropylmethoxy)-...)
Show SMILES FC1(F)CCN(C1)c1nc(OCC2CC2)nc2n(Cc3ccccc3Cl)nnc12
Show InChI InChI=1S/C19H19ClF2N6O/c20-14-4-2-1-3-13(14)9-28-17-15(25-26-28)16(27-8-7-19(21,22)11-27)23-18(24-17)29-10-12-5-6-12/h1-4,12H,5-11H2
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300184
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC(C)Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H19ClF2N6O/c1-11(2)28-17-22-15(26-8-7-18(20,21)10-26)14-16(23-17)27(25-24-14)9-12-5-3-4-6-13(12)19/h3-6,11H,7-10H2,1-2H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300187
PNG
(1-[3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrro...)
Show SMILES CC(C)(O)COc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H21ClF2N6O2/c1-18(2,29)11-30-17-23-15(27-8-7-19(21,22)10-27)14-16(24-17)28(26-25-14)9-12-5-3-4-6-13(12)20/h3-6,29H,7-11H2,1-2H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300188
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CCCOc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H19ClF2N6O/c1-2-9-28-17-22-15(26-8-7-18(20,21)11-26)14-16(23-17)27(25-24-14)10-12-5-3-4-6-13(12)19/h3-6H,2,7-11H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300190
PNG
((3S)-1-[5-(2,2,2-Trifluoroethoxy)-3-[[2-(trifluoro...)
Show SMILES O[C@H]1CCN(C1)c1nc(OCC(F)(F)F)nc2n(Cc3ccccc3C(F)(F)F)nnc12
Show InChI InChI=1S/C18H16F6N6O2/c19-17(20,21)9-32-16-25-14(29-6-5-11(31)8-29)13-15(26-16)30(28-27-13)7-10-3-1-2-4-12(10)18(22,23)24/h1-4,11,31H,5-9H2/t11-/m0/s1
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n/an/an/an/a 7.5n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300193
PNG
((3S)-1-[3-[(1-Methyltetrazol-5-yl)methyl]-5-propan...)
Show SMILES CC(C)Oc1nc(N2CC[C@H](O)C2)c2nnn(Cc3nnnn3C)c2n1
Show InChI InChI=1S/C14H20N10O2/c1-8(2)26-14-15-12(23-5-4-9(25)6-23)11-13(16-14)24(20-18-11)7-10-17-19-21-22(10)3/h8-9,25H,4-7H2,1-3H3/t9-/m0/s1
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n/an/an/an/a 174n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300205
PNG
(3-[(1-Cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difl...)
Show SMILES C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3nnnn3C3CC3)c2n1)C(F)(F)F
Show InChI InChI=1S/C16H17F5N10O/c1-8(16(19,20)21)32-14-22-12(29-5-4-15(17,18)7-29)11-13(23-14)30(27-25-11)6-10-24-26-28-31(10)9-2-3-9/h8-9H,2-7H2,1H3/t8-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300209
PNG
(N-[(3S)-1-[3-[(2-Chlorophenyl)methyl]-5-[(2S)-1,1,...)
Show SMILES C[C@H](Oc1nc(N2CC[C@@H](C2)NC(C)=O)c2nnn(Cc3ccccc3Cl)c2n1)C(F)(F)F
Show InChI InChI=1S/C20H21ClF3N7O2/c1-11(20(22,23)24)33-19-26-17(30-8-7-14(10-30)25-12(2)32)16-18(27-19)31(29-28-16)9-13-5-3-4-6-15(13)21/h3-6,11,14H,7-10H2,1-2H3,(H,25,32)/t11-,14-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300210
PNG
(N-[(3S)-1-[3-[[2-(Trifluoromethyl)phenyl]methyl]-5...)
Show SMILES C[C@H](Oc1nc(N2CC[C@@H](C2)NC(C)=O)c2nnn(Cc3ccccc3C(F)(F)F)c2n1)C(F)(F)F
Show InChI InChI=1S/C21H21F6N7O2/c1-11(20(22,23)24)36-19-29-17(33-8-7-14(10-33)28-12(2)35)16-18(30-19)34(32-31-16)9-13-5-3-4-6-15(13)21(25,26)27/h3-6,11,14H,7-10H2,1-2H3,(H,28,35)/t11-,14-/m0/s1
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n/an/an/an/a 78.9n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300211
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CCSc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C17H17ClF2N6S/c1-2-27-16-21-14(25-8-7-17(19,20)10-25)13-15(22-16)26(24-23-13)9-11-5-3-4-6-12(11)18/h3-6H,2,7-10H2,1H3
PDB

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



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300213
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC(C)Sc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H19ClF2N6S/c1-11(2)28-17-22-15(26-8-7-18(20,21)10-26)14-16(23-17)27(25-24-14)9-12-5-3-4-6-13(12)19/h3-6,11H,7-10H2,1-2H3
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n/an/an/an/a 2.30n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300213
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC(C)Sc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H19ClF2N6S/c1-11(2)28-17-22-15(26-8-7-18(20,21)10-26)14-16(23-17)27(25-24-14)9-12-5-3-4-6-13(12)19/h3-6,11H,7-10H2,1-2H3
PDB

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n/an/an/an/a 80n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300215
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CCS(=O)(=O)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C17H17ClF2N6O2S/c1-2-29(27,28)16-21-14(25-8-7-17(19,20)10-25)13-15(22-16)26(24-23-13)9-11-5-3-4-6-12(11)18/h3-6H,2,7-10H2,1H3
PDB

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n/an/an/an/a 86.6n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300135
PNG
(3-[(2-Chlorophenyl)methyl]-5,7-di(piperidin-1-yl)t...)
Show SMILES Clc1ccccc1Cn1nnc2c(nc(nc12)N1CCCCC1)N1CCCCC1
Show InChI InChI=1S/C21H26ClN7/c22-17-10-4-3-9-16(17)15-29-20-18(25-26-29)19(27-11-5-1-6-12-27)23-21(24-20)28-13-7-2-8-14-28/h3-4,9-10H,1-2,5-8,11-15H2
PDB

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n/an/an/an/a 9.20n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300135
PNG
(3-[(2-Chlorophenyl)methyl]-5,7-di(piperidin-1-yl)t...)
Show SMILES Clc1ccccc1Cn1nnc2c(nc(nc12)N1CCCCC1)N1CCCCC1
Show InChI InChI=1S/C21H26ClN7/c22-17-10-4-3-9-16(17)15-29-20-18(25-26-29)19(27-11-5-1-6-12-27)23-21(24-20)28-13-7-2-8-14-28/h3-4,9-10H,1-2,5-8,11-15H2
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300141
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC1(COC1)Nc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H20ClF2N7O/c1-18(10-30-11-18)25-17-23-15(28-7-6-19(21,22)9-28)14-16(24-17)29(27-26-14)8-12-4-2-3-5-13(12)20/h2-5H,6-11H2,1H3,(H,23,24,25)
PDB

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n/an/an/an/a 12.5n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300144
PNG
(N-tert-Butyl-3-[(2-chlorophenyl)methyl]-7-(3,3-dif...)
Show SMILES CN(c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1)C(C)(C)C
Show InChI InChI=1S/C20H24ClF2N7/c1-19(2,3)28(4)18-24-16(29-10-9-20(22,23)12-29)15-17(25-18)30(27-26-15)11-13-7-5-6-8-14(13)21/h5-8H,9-12H2,1-4H3
PDB

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n/an/an/an/a 336n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300146
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES FC1(F)CCN(C1)c1nc(NC2COC2)nc2n(Cc3ccccc3Cl)nnc12
Show InChI InChI=1S/C18H18ClF2N7O/c19-13-4-2-1-3-11(13)7-28-16-14(25-26-28)15(27-6-5-18(20,21)10-27)23-17(24-16)22-12-8-29-9-12/h1-4,12H,5-10H2,(H,22,23,24)
PDB

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n/an/an/an/a 26.6n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300159
PNG
((3S)-1-[5-(tert-Butylamino)-3-[(4-methoxyphenyl)me...)
Show SMILES COc1ccc(Cn2nnc3c(nc(NC(C)(C)C)nc23)N2CC[C@](C)(O)C2)cc1
Show InChI InChI=1S/C21H29N7O2/c1-20(2,3)24-19-22-17(27-11-10-21(4,29)13-27)16-18(23-19)28(26-25-16)12-14-6-8-15(30-5)9-7-14/h6-9,29H,10-13H2,1-5H3,(H,22,23,24)/t21-/m0/s1
PDB

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n/an/an/an/a 89.9n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300167
PNG
((3R)-3-Methyl-1-[3-[(2-methylsulfonylphenyl)methyl...)
Show SMILES C[C@@]1(O)CCN(C1)c1nc(nc2n(Cc3ccccc3S(C)(=O)=O)nnc12)N1CCOCC1
Show InChI InChI=1S/C21H27N7O4S/c1-21(29)7-8-27(14-21)18-17-19(23-20(22-18)26-9-11-32-12-10-26)28(25-24-17)13-15-5-3-4-6-16(15)33(2,30)31/h3-6,29H,7-14H2,1-2H3/t21-/m1/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300168
PNG
((3R)-3-Methyl-1-[3-[(3-methyl-1,2,4-oxadiazol-5-yl...)
Show SMILES Cc1noc(Cn2nnc3c(nc(nc23)N2CCOCC2)N2CC[C@@](C)(O)C2)n1
Show InChI InChI=1S/C17H23N9O3/c1-11-18-12(29-22-11)9-26-15-13(21-23-26)14(25-4-3-17(2,27)10-25)19-16(20-15)24-5-7-28-8-6-24/h27H,3-10H2,1-2H3/t17-/m1/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300171
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1)C(F)(F)F
Show InChI InChI=1S/C18H16ClF5N6O/c1-10(18(22,23)24)31-16-25-14(29-7-6-17(20,21)9-29)13-15(26-16)30(28-27-13)8-11-4-2-3-5-12(11)19/h2-5,10H,6-9H2,1H3/t10-/m0/s1
PDB

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n/an/an/an/a 3.30n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300182
PNG
(3-[(2-Chlorophenyl)methyl]-5-(2,2-difluoropropoxy)...)
Show SMILES CC(F)(F)COc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H17ClF4N6O/c1-17(20,21)10-30-16-24-14(28-7-6-18(22,23)9-28)13-15(25-16)29(27-26-13)8-11-4-2-3-5-12(11)19/h2-5H,6-10H2,1H3
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n/an/an/an/a 5.5n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300182
PNG
(3-[(2-Chlorophenyl)methyl]-5-(2,2-difluoropropoxy)...)
Show SMILES CC(F)(F)COc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H17ClF4N6O/c1-17(20,21)10-30-16-24-14(28-7-6-18(22,23)9-28)13-15(25-16)29(27-26-13)8-11-4-2-3-5-12(11)19/h2-5H,6-10H2,1H3
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300186
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES COCC(C)Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H21ClF2N6O2/c1-12(10-29-2)30-18-23-16(27-8-7-19(21,22)11-27)15-17(24-18)28(26-25-15)9-13-5-3-4-6-14(13)20/h3-6,12H,7-11H2,1-2H3
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300189
PNG
((3S)-1-[3-[(2-Chlorophenyl)methyl]-5-(2,2,2-triflu...)
Show SMILES O[C@H]1CCN(C1)c1nc(OCC(F)(F)F)nc2n(Cc3ccccc3Cl)nnc12
Show InChI InChI=1S/C17H16ClF3N6O2/c18-12-4-2-1-3-10(12)7-27-15-13(24-25-27)14(26-6-5-11(28)8-26)22-16(23-15)29-9-17(19,20)21/h1-4,11,28H,5-9H2/t11-/m0/s1
PDB

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n/an/an/an/a 0.800n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300192
PNG
((3S)-1-[3-[(2-Methylsulfonylphenyl)methyl]-5-propa...)
Show SMILES CC(C)Oc1nc(N2CC[C@H](O)C2)c2nnn(Cc3ccccc3S(C)(=O)=O)c2n1
Show InChI InChI=1S/C19H24N6O4S/c1-12(2)29-19-20-17(24-9-8-14(26)11-24)16-18(21-19)25(23-22-16)10-13-6-4-5-7-15(13)30(3,27)28/h4-7,12,14,26H,8-11H2,1-3H3/t14-/m0/s1
PDB

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n/an/an/an/a 190n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300205
PNG
(3-[(1-Cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difl...)
Show SMILES C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3nnnn3C3CC3)c2n1)C(F)(F)F
Show InChI InChI=1S/C16H17F5N10O/c1-8(16(19,20)21)32-14-22-12(29-5-4-15(17,18)7-29)11-13(23-14)30(27-25-11)6-10-24-26-28-31(10)9-2-3-9/h8-9H,2-7H2,1H3/t8-/m0/s1
PDB

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n/an/an/an/a 17.7n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300208
PNG
(N-[(3S)-1-[5-(2,2-Dimethylpropoxy)-3-[(4-methyl-1,...)
Show SMILES CC(=O)N[C@H]1CCN(C1)c1nc(OCC(C)(C)C)nc2n(Cc3nonc3C)nnc12
Show InChI InChI=1S/C19H27N9O3/c1-11-14(25-31-24-11)9-28-17-15(23-26-28)16(21-18(22-17)30-10-19(3,4)5)27-7-6-13(8-27)20-12(2)29/h13H,6-10H2,1-5H3,(H,20,29)/t13-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300214
PNG
(5-tert-Butylsulfanyl-3-[(2-chlorophenyl)methyl]-7-...)
Show SMILES CC(C)(C)Sc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H21ClF2N6S/c1-18(2,3)29-17-23-15(27-9-8-19(21,22)11-27)14-16(24-17)28(26-25-14)10-12-6-4-5-7-13(12)20/h4-7H,8-11H2,1-3H3
PDB

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n/an/an/an/a 108n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300225
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES COCCS(=O)(=O)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H19ClF2N6O3S/c1-30-8-9-31(28,29)17-22-15(26-7-6-18(20,21)11-26)14-16(23-17)27(25-24-14)10-12-4-2-3-5-13(12)19/h2-5H,6-11H2,1H3
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300131
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H19ClF2N6/c1-11(2)15-22-16(26-8-7-18(20,21)10-26)14-17(23-15)27(25-24-14)9-12-5-3-4-6-13(12)19/h3-6,11H,7-10H2,1-2H3
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n/an/an/an/a 0.5n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300132
PNG
(3-[(2-Chlorophenyl)methyl]-5-cyclopropyl-7-(3,3-di...)
Show SMILES FC1(F)CCN(C1)c1nc(nc2n(Cc3ccccc3Cl)nnc12)C1CC1
Show InChI InChI=1S/C18H17ClF2N6/c19-13-4-2-1-3-12(13)9-27-17-14(24-25-27)16(22-15(23-17)11-5-6-11)26-8-7-18(20,21)10-26/h1-4,11H,5-10H2
PDB

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n/an/an/an/a 750n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300137
PNG
(5-(Azetidin-1-yl)-3-[(2-chlorophenyl)methyl]-7-(3,...)
Show SMILES FC1(F)CCN(C1)c1nc(nc2n(Cc3ccccc3Cl)nnc12)N1CCC1
Show InChI InChI=1S/C18H18ClF2N7/c19-13-5-2-1-4-12(13)10-28-16-14(24-25-28)15(27-9-6-18(20,21)11-27)22-17(23-16)26-7-3-8-26/h1-2,4-5H,3,6-11H2
PDB

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n/an/an/an/a 1.60n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300137
PNG
(5-(Azetidin-1-yl)-3-[(2-chlorophenyl)methyl]-7-(3,...)
Show SMILES FC1(F)CCN(C1)c1nc(nc2n(Cc3ccccc3Cl)nnc12)N1CCC1
Show InChI InChI=1S/C18H18ClF2N7/c19-13-5-2-1-4-12(13)10-28-16-14(24-25-28)15(27-9-6-18(20,21)11-27)22-17(23-16)26-7-3-8-26/h1-2,4-5H,3,6-11H2
PDB

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n/an/an/an/a 363n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300138
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES FC1(F)CCN(C1)c1nc(nc2n(Cc3ccccc3Cl)nnc12)N1CCCC1
Show InChI InChI=1S/C19H20ClF2N7/c20-14-6-2-1-5-13(14)11-29-17-15(25-26-29)16(28-10-7-19(21,22)12-28)23-18(24-17)27-8-3-4-9-27/h1-2,5-6H,3-4,7-12H2
PDB

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n/an/an/an/a 217n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300146
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES FC1(F)CCN(C1)c1nc(NC2COC2)nc2n(Cc3ccccc3Cl)nnc12
Show InChI InChI=1S/C18H18ClF2N7O/c19-13-4-2-1-3-11(13)7-28-16-14(25-26-28)15(27-6-5-18(20,21)10-27)23-17(24-16)22-12-8-29-9-12/h1-4,12H,5-10H2,(H,22,23,24)
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300147
PNG
(3-[(2-Chlorophenyl)methyl]-N-cyclobutyl-7-(3,3-dif...)
Show SMILES CN(C1CCC1)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C20H22ClF2N7/c1-28(14-6-4-7-14)19-24-17(29-10-9-20(22,23)12-29)16-18(25-19)30(27-26-16)11-13-5-2-3-8-15(13)21/h2-3,5,8,14H,4,6-7,9-12H2,1H3
PDB

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n/an/an/an/a 967n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300152
PNG
(N-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2...)
Show SMILES CC(C)(C)Nc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3S(C)(=O)=O)c2n1
Show InChI InChI=1S/C20H25F2N7O2S/c1-19(2,3)25-18-23-16(28-10-9-20(21,22)12-28)15-17(24-18)29(27-26-15)11-13-7-5-6-8-14(13)32(4,30)31/h5-8H,9-12H2,1-4H3,(H,23,24,25)
PDB

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n/an/an/an/a 1.10n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300154
PNG
(N-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(1...)
Show SMILES Cn1nnnc1Cn1nnc2c(nc(NC(C)(C)C)nc12)N1CCC(F)(F)C1
Show InChI InChI=1S/C15H21F2N11/c1-14(2,3)20-13-18-11(27-6-5-15(16,17)8-27)10-12(19-13)28(24-22-10)7-9-21-23-25-26(9)4/h5-8H2,1-4H3,(H,18,19,20)
PDB

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n/an/an/an/a 7.5n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300167
PNG
((3R)-3-Methyl-1-[3-[(2-methylsulfonylphenyl)methyl...)
Show SMILES C[C@@]1(O)CCN(C1)c1nc(nc2n(Cc3ccccc3S(C)(=O)=O)nnc12)N1CCOCC1
Show InChI InChI=1S/C21H27N7O4S/c1-21(29)7-8-27(14-21)18-17-19(23-20(22-18)26-9-11-32-12-10-26)28(25-24-17)13-15-5-3-4-6-16(15)33(2,30)31/h3-6,29H,7-14H2,1-2H3/t21-/m1/s1
PDB

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n/an/an/an/a 312n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300169
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES FC(F)(F)COc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C17H14ClF5N6O/c18-11-4-2-1-3-10(11)7-29-14-12(26-27-29)13(28-6-5-16(19,20)8-28)24-15(25-14)30-9-17(21,22)23/h1-4H,5-9H2
PDB

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n/an/an/an/a 6.10n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300171
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1)C(F)(F)F
Show InChI InChI=1S/C18H16ClF5N6O/c1-10(18(22,23)24)31-16-25-14(29-7-6-17(20,21)9-29)13-15(26-16)30(28-27-13)8-11-4-2-3-5-12(11)19/h2-5,10H,6-9H2,1H3/t10-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300173
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CCOc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C17H17ClF2N6O/c1-2-27-16-21-14(25-8-7-17(19,20)10-25)13-15(22-16)26(24-23-13)9-11-5-3-4-6-12(11)18/h3-6H,2,7-10H2,1H3
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n/an/an/an/a 4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300177
PNG
(3-[(2-Chlorophenyl)methyl]-5-cyclobutyloxy-7-(3,3-...)
Show SMILES FC1(F)CCN(C1)c1nc(OC2CCC2)nc2n(Cc3ccccc3Cl)nnc12
Show InChI InChI=1S/C19H19ClF2N6O/c20-14-7-2-1-4-12(14)10-28-17-15(25-26-28)16(27-9-8-19(21,22)11-27)23-18(24-17)29-13-5-3-6-13/h1-2,4,7,13H,3,5-6,8-11H2
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n/an/an/an/a 1.70n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300177
PNG
(3-[(2-Chlorophenyl)methyl]-5-cyclobutyloxy-7-(3,3-...)
Show SMILES FC1(F)CCN(C1)c1nc(OC2CCC2)nc2n(Cc3ccccc3Cl)nnc12
Show InChI InChI=1S/C19H19ClF2N6O/c20-14-7-2-1-4-12(14)10-28-17-15(25-26-28)16(27-9-8-19(21,22)11-27)23-18(24-17)29-13-5-3-6-13/h1-2,4,7,13H,3,5-6,8-11H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300179
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC1(COc2nc(N3CCC(F)(F)C3)c3nnn(Cc4ccccc4Cl)c3n2)COC1
Show InChI InChI=1S/C20H21ClF2N6O2/c1-19(10-30-11-19)12-31-18-24-16(28-7-6-20(22,23)9-28)15-17(25-18)29(27-26-15)8-13-4-2-3-5-14(13)21/h2-5H,6-12H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300183
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC(C)COc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H21ClF2N6O/c1-12(2)10-29-18-23-16(27-8-7-19(21,22)11-27)15-17(24-18)28(26-25-15)9-13-5-3-4-6-14(13)20/h3-6,12H,7-11H2,1-2H3
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n/an/an/an/a 1.20n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300185
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES FC1(F)CCN(C1)c1nc(OCC#C)nc2n(Cc3ccccc3Cl)nnc12
Show InChI InChI=1S/C18H15ClF2N6O/c1-2-9-28-17-22-15(26-8-7-18(20,21)11-26)14-16(23-17)27(25-24-14)10-12-5-3-4-6-13(12)19/h1,3-6H,7-11H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300189
PNG
((3S)-1-[3-[(2-Chlorophenyl)methyl]-5-(2,2,2-triflu...)
Show SMILES O[C@H]1CCN(C1)c1nc(OCC(F)(F)F)nc2n(Cc3ccccc3Cl)nnc12
Show InChI InChI=1S/C17H16ClF3N6O2/c18-12-4-2-1-3-10(12)7-27-15-13(24-25-27)14(26-6-5-11(28)8-26)22-16(23-15)29-9-17(19,20)21/h1-4,11,28H,5-9H2/t11-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300191
PNG
((3S)-1-[3-[(2-Chlorophenyl)methyl]-5-propan-2-ylox...)
Show SMILES CC(C)Oc1nc(N2CC[C@H](O)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H21ClN6O2/c1-11(2)27-18-20-16(24-8-7-13(26)10-24)15-17(21-18)25(23-22-15)9-12-5-3-4-6-14(12)19/h3-6,11,13,26H,7-10H2,1-2H3/t13-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300197
PNG
(7-(3,3-Difluoropyrrolidin-1-yl)-3-[[2-(trifluorome...)
Show SMILES C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3C(F)(F)F)c2n1)C(F)(F)F
Show InChI InChI=1S/C19H16F8N6O/c1-10(18(22,23)24)34-16-28-14(32-7-6-17(20,21)9-32)13-15(29-16)33(31-30-13)8-11-4-2-3-5-12(11)19(25,26)27/h2-5,10H,6-9H2,1H3/t10-/m0/s1
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n/an/an/an/a 0.400n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300198
PNG
(7-(3,3-Difluoropyrrolidin-1-yl)-3-[(2-methyl sulfo...)
Show SMILES C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3S(C)(=O)=O)c2n1)C(F)(F)F
Show InChI InChI=1S/C19H19F5N6O3S/c1-11(19(22,23)24)33-17-25-15(29-8-7-18(20,21)10-29)14-16(26-17)30(28-27-14)9-12-5-3-4-6-13(12)34(2,31)32/h3-6,11H,7-10H2,1-2H3/t11-/m0/s1
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n/an/an/an/a 3.20n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300206
PNG
(N-[(3S)-1-[3-[(2-Chlorophenyl)methyl]-5-(2,2-dimet...)
Show SMILES CC(=O)N[C@H]1CCN(C1)c1nc(OCC(C)(C)C)nc2n(Cc3ccccc3Cl)nnc12
Show InChI InChI=1S/C22H28ClN7O2/c1-14(31)24-16-9-10-29(12-16)19-18-20(26-21(25-19)32-13-22(2,3)4)30(28-27-18)11-15-7-5-6-8-17(15)23/h5-8,16H,9-13H2,1-4H3,(H,24,31)/t16-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300217
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC(C)S(=O)(=O)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H19ClF2N6O2S/c1-11(2)30(28,29)17-22-15(26-8-7-18(20,21)10-26)14-16(23-17)27(25-24-14)9-12-5-3-4-6-13(12)19/h3-6,11H,7-10H2,1-2H3
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300223
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC(C)CS(=O)(=O)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H21ClF2N6O2S/c1-12(2)10-31(29,30)18-23-16(27-8-7-19(21,22)11-27)15-17(24-18)28(26-25-15)9-13-5-3-4-6-14(13)20/h3-6,12H,7-11H2,1-2H3
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n/an/an/an/a 2.80n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300223
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC(C)CS(=O)(=O)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H21ClF2N6O2S/c1-12(2)10-31(29,30)18-23-16(27-8-7-19(21,22)11-27)15-17(24-18)28(26-25-15)9-13-5-3-4-6-14(13)20/h3-6,12H,7-11H2,1-2H3
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300226
PNG
(N-[(3S)-1-[5-(tert-butylamino)-3-[(2-chlorophenyl)...)
Show SMILES CC(=O)N[C@H]1CCN(C1)c1nc(NC(C)(C)C)nc2n(Cc3ccccc3Cl)nnc12
Show InChI InChI=1S/C21H27ClN8O/c1-13(31)23-15-9-10-29(12-15)18-17-19(25-20(24-18)26-21(2,3)4)30(28-27-17)11-14-7-5-6-8-16(14)22/h5-8,15H,9-12H2,1-4H3,(H,23,31)(H,24,25,26)/t15-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300130
PNG
(5-Cyclopropyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(...)
Show SMILES COc1ccc(Cn2nnc3c(nc(nc23)C2CC2)N2CCC(F)(F)C2)cc1
Show InChI InChI=1S/C19H20F2N6O/c1-28-14-6-2-12(3-7-14)10-27-18-15(24-25-27)17(22-16(23-18)13-4-5-13)26-9-8-19(20,21)11-26/h2-3,6-7,13H,4-5,8-11H2,1H3
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300149
PNG
(N-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(4...)
Show SMILES COc1ccc(Cn2nnc3c(nc(NC(C)(C)C)nc23)N2CCC(F)(F)C2)cc1
Show InChI InChI=1S/C20H25F2N7O/c1-19(2,3)25-18-23-16(28-10-9-20(21,22)12-28)15-17(24-18)29(27-26-15)11-13-5-7-14(30-4)8-6-13/h5-8H,9-12H2,1-4H3,(H,23,24,25)
PDB

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n/an/an/an/a 20.3n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300149
PNG
(N-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(4...)
Show SMILES COc1ccc(Cn2nnc3c(nc(NC(C)(C)C)nc23)N2CCC(F)(F)C2)cc1
Show InChI InChI=1S/C20H25F2N7O/c1-19(2,3)25-18-23-16(28-10-9-20(21,22)12-28)15-17(24-18)29(27-26-15)11-13-5-7-14(30-4)8-6-13/h5-8H,9-12H2,1-4H3,(H,23,24,25)
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300150
PNG
(N-[(3S)-1-[5-(tert-Butylamino)-3-[(4-methoxyphenyl...)
Show SMILES COc1ccc(Cn2nnc3c(nc(NC(C)(C)C)nc23)N2CC[C@@H](C2)NC(C)=O)cc1
Show InChI InChI=1S/C22H30N8O2/c1-14(31)23-16-10-11-29(13-16)19-18-20(25-21(24-19)26-22(2,3)4)30(28-27-18)12-15-6-8-17(32-5)9-7-15/h6-9,16H,10-13H2,1-5H3,(H,23,31)(H,24,25,26)/t16-/m0/s1
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n/an/an/an/a 141n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300151
PNG
(N-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[2...)
Show SMILES CC(C)(C)Nc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3C(F)(F)F)c2n1
Show InChI InChI=1S/C20H22F5N7/c1-18(2,3)28-17-26-15(31-9-8-19(21,22)11-31)14-16(27-17)32(30-29-14)10-12-6-4-5-7-13(12)20(23,24)25/h4-7H,8-11H2,1-3H3,(H,26,27,28)
PDB

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n/an/an/an/a 2.10n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300157
PNG
((3S)-1-[5-(tert-Butylamino)-3-[(2-chlorophenyl)met...)
Show SMILES CC(C)(C)Nc1nc(N2CC[C@H](O)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H24ClN7O/c1-19(2,3)23-18-21-16(26-9-8-13(28)11-26)15-17(22-18)27(25-24-15)10-12-6-4-5-7-14(12)20/h4-7,13,28H,8-11H2,1-3H3,(H,21,22,23)/t13-/m0/s1
PDB

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n/an/an/an/a 2.30n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300158
PNG
((3S)-1-[5-(tert-Butylamino)-3-[(1-methyltetrazol-5...)
Show SMILES Cn1nnnc1Cn1nnc2c(nc(NC(C)(C)C)nc12)N1CC[C@H](O)C1
Show InChI InChI=1S/C15H23N11O/c1-15(2,3)18-14-16-12(25-6-5-9(27)7-25)11-13(17-14)26(22-20-11)8-10-19-21-23-24(10)4/h9,27H,5-8H2,1-4H3,(H,16,17,18)/t9-/m0/s1
PDB

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n/an/an/an/a 48.6n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300164
PNG
((3S)-3-Methyl-1-[3-[(3-methyl-1,2,4-oxadiazol-5-yl...)
Show SMILES Cc1noc(Cn2nnc3c(nc(nc23)N2CCOCC2)N2CC[C@](C)(O)C2)n1
Show InChI InChI=1S/C17H23N9O3/c1-11-18-12(29-22-11)9-26-15-13(21-23-26)14(25-4-3-17(2,27)10-25)19-16(20-15)24-5-7-28-8-6-24/h27H,3-10H2,1-2H3/t17-/m0/s1
PDB

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n/an/an/an/a 10.8n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300169
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES FC(F)(F)COc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C17H14ClF5N6O/c18-11-4-2-1-3-10(11)7-29-14-12(26-27-29)13(28-6-5-16(19,20)8-28)24-15(25-14)30-9-17(21,22)23/h1-4H,5-9H2
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300170
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC(Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1)C(F)(F)F
Show InChI InChI=1S/C18H16ClF5N6O/c1-10(18(22,23)24)31-16-25-14(29-7-6-17(20,21)9-29)13-15(26-16)30(28-27-13)8-11-4-2-3-5-12(11)19/h2-5,10H,6-9H2,1H3
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n/an/an/an/a 8.5n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300173
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CCOc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C17H17ClF2N6O/c1-2-27-16-21-14(25-8-7-17(19,20)10-25)13-15(22-16)26(24-23-13)9-11-5-3-4-6-12(11)18/h3-6H,2,7-10H2,1H3
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300178
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES FC1(F)CCN(C1)c1nc(OC2COC2)nc2n(Cc3ccccc3Cl)nnc12
Show InChI InChI=1S/C18H17ClF2N6O2/c19-13-4-2-1-3-11(13)7-27-16-14(24-25-27)15(26-6-5-18(20,21)10-26)22-17(23-16)29-12-8-28-9-12/h1-4,12H,5-10H2
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n/an/an/an/a 21.9n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300180
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES C[C@@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1)C(F)(F)F
Show InChI InChI=1S/C18H16ClF5N6O/c1-10(18(22,23)24)31-16-25-14(29-7-6-17(20,21)9-29)13-15(26-16)30(28-27-13)8-11-4-2-3-5-12(11)19/h2-5,10H,6-9H2,1H3/t10-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300183
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC(C)COc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H21ClF2N6O/c1-12(2)10-29-18-23-16(27-8-7-19(21,22)11-27)15-17(24-18)28(26-25-15)9-13-5-3-4-6-14(13)20/h3-6,12H,7-11H2,1-2H3
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300184
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CC(C)Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H19ClF2N6O/c1-11(2)28-17-22-15(26-8-7-18(20,21)10-26)14-16(23-17)27(25-24-14)9-12-5-3-4-6-13(12)19/h3-6,11H,7-10H2,1-2H3
PDB

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n/an/an/an/a 1.20n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300185
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES FC1(F)CCN(C1)c1nc(OCC#C)nc2n(Cc3ccccc3Cl)nnc12
Show InChI InChI=1S/C18H15ClF2N6O/c1-2-9-28-17-22-15(26-8-7-18(20,21)11-26)14-16(23-17)27(25-24-14)10-12-5-3-4-6-13(12)19/h1,3-6H,7-11H2
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n/an/an/an/a 11n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300192
PNG
((3S)-1-[3-[(2-Methylsulfonylphenyl)methyl]-5-propa...)
Show SMILES CC(C)Oc1nc(N2CC[C@H](O)C2)c2nnn(Cc3ccccc3S(C)(=O)=O)c2n1
Show InChI InChI=1S/C19H24N6O4S/c1-12(2)29-19-20-17(24-9-8-14(26)11-24)16-18(21-19)25(23-22-16)10-13-6-4-5-7-15(13)30(3,27)28/h4-7,12,14,26H,8-11H2,1-3H3/t14-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300199
PNG
(3-[(3-Chloropyridin-2-yl)methyl]-7-(3,3-difluoropy...)
Show SMILES C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ncccc3Cl)c2n1)C(F)(F)F
Show InChI InChI=1S/C17H15ClF5N7O/c1-9(17(21,22)23)31-15-25-13(29-6-4-16(19,20)8-29)12-14(26-15)30(28-27-12)7-11-10(18)3-2-5-24-11/h2-3,5,9H,4,6-8H2,1H3/t9-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300200
PNG
(2-[[7-(3,3-Difluoropyrrolidin-1-yl)-5-[(2S)-1,1,1-...)
Show SMILES C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3nnc(C)o3)c2n1)C(F)(F)F
Show InChI InChI=1S/C15H15F5N8O2/c1-7(15(18,19)20)29-13-21-11(27-4-3-14(16,17)6-27)10-12(22-13)28(26-25-10)5-9-24-23-8(2)30-9/h7H,3-6H2,1-2H3/t7-/m0/s1
PDB

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n/an/an/an/a 214n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300201
PNG
(5-[[7-(3,3-Difluoropyrrolidin-1-yl)-5-[(2S)-1,1,1-...)
Show SMILES C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3nc(C)no3)c2n1)C(F)(F)F
Show InChI InChI=1S/C15H16F5N8O2/c1-7(15(18,19)20)29-13-22-11(27-4-3-14(16,17)6-27)10-12(23-13)28(26-24-10)5-9-21-8(2)25-30-9/h7H,3-6H2,1-2H3,(H,21,25)/t7-/m0/s1
PDB

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n/an/an/an/a 67.4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300203
PNG
(3-[[7-(3,3-Difluoropyrrolidin-1-yl)-5-[(2S)-1,1,1-...)
Show SMILES C[C@H](Oc1nc(N2CCC(F)(F)C2)c2nnn(Cc3nonc3C)c2n1)C(F)(F)F
Show InChI InChI=1S/C15H15F5N8O2/c1-7-9(25-30-24-7)5-28-12-10(23-26-28)11(27-4-3-14(16,17)6-27)21-13(22-12)29-8(2)15(18,19)20/h8H,3-6H2,1-2H3/t8-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300207
PNG
(N-[(3S)-1-[3-[(3-Chloropyridin-2-yl)methyl]-5-(2,2...)
Show SMILES CC(=O)N[C@H]1CCN(C1)c1nc(OCC(C)(C)C)nc2n(Cc3ncccc3Cl)nnc12
Show InChI InChI=1S/C21H27ClN8O2/c1-13(31)24-14-7-9-29(10-14)18-17-19(26-20(25-18)32-12-21(2,3)4)30(28-27-17)11-16-15(22)6-5-8-23-16/h5-6,8,14H,7,9-12H2,1-4H3,(H,24,31)/t14-/m0/s1
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300215
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES CCS(=O)(=O)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C17H17ClF2N6O2S/c1-2-29(27,28)16-21-14(25-8-7-17(19,20)10-25)13-15(22-16)26(24-23-13)9-11-5-3-4-6-12(11)18/h3-6H,2,7-10H2,1H3
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM300218
PNG
(2-[3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrro...)
Show SMILES OCCSc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C17H17ClF2N6OS/c18-12-4-2-1-3-11(12)9-26-15-13(23-24-26)14(21-16(22-15)28-8-7-27)25-6-5-17(19,20)10-25/h1-4,27H,5-10H2
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300224
PNG
(1-[3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrro...)
Show SMILES CC(O)CS(=O)(=O)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H19ClF2N6O3S/c1-11(28)9-31(29,30)17-22-15(26-7-6-18(20,21)10-26)14-16(23-17)27(25-24-14)8-12-4-2-3-5-13(12)19/h2-5,11,28H,6-10H2,1H3
PDB

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n/an/an/an/a 64.4n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM300225
PNG
(3-[(2-Chlorophenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES COCCS(=O)(=O)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C18H19ClF2N6O3S/c1-30-8-9-31(28,29)17-22-15(26-7-6-18(20,21)11-26)14-16(23-17)27(25-24-14)10-12-4-2-3-5-13(12)19/h2-5H,6-11H2,1H3
PDB

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n/an/an/an/a 5.10n/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
CHO cells expressing human CB1 or CB2 receptors are seeded 17-24 hours prior to the experiment 50.000 cells per well in a black 96 well plate with fl...


US Patent US9593123 (2017)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%