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Compile Data Set for Download or QSAR

Found 758 hits Enz. Inhib. hit(s) with all data for entry = 7686   
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))
BDBM210598
PNG
(US9290451, 289)
Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CCCC2)c(OCC2CC2)n1
Show InChI InChI=1S/C22H33N3O4/c1-4-22(5-2,21(27)28-6-3)24-19(26)17-11-12-18(25-13-7-8-14-25)20(23-17)29-15-16-9-10-16/h11-12,16H,4-10,13-15H2,1-3H3,(H,24,26)
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n/an/an/an/a 234n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210599
PNG
(US9290451, 290 | US9522886, 3)
Show SMILES CN1CC(CC1=O)NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1
Show InChI InChI=1/C18H22F2N4O3/c1-23-7-12(6-15(23)25)21-16(26)13-4-5-14(24-9-18(19,20)10-24)17(22-13)27-8-11-2-3-11/h4-5,11-12H,2-3,6-10H2,1H3,(H,21,26)
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210600
PNG
(US9290451, 291)
Show SMILES CCC(CC)(NC(=O)c1ccc(N2CCCC2)c(OCC2CC2)n1)C(O)=O
Show InChI InChI=1S/C20H29N3O4/c1-3-20(4-2,19(25)26)22-17(24)15-9-10-16(23-11-5-6-12-23)18(21-15)27-13-14-7-8-14/h9-10,14H,3-8,11-13H2,1-2H3,(H,22,24)(H,25,26)
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210601
PNG
(US9290451, 292)
Show SMILES FC1(F)CN(C1)c1ccc(nc1OCC1CC1)C(=O)NC1CCS(=O)(=O)C1
Show InChI InChI=1/C17H21F2N3O4S/c18-17(19)9-22(10-17)14-4-3-13(21-16(14)26-7-11-1-2-11)15(23)20-12-5-6-27(24,25)8-12/h3-4,11-12H,1-2,5-10H2,(H,20,23)
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210602
PNG
(US9290451, 293)
Show SMILES FC1(F)CN(C1)c1ccc(nc1OCC1CC1)C(=O)NNC1CCS(=O)(=O)C1
Show InChI InChI=1/C17H22F2N4O4S/c18-17(19)9-23(10-17)14-4-3-13(20-16(14)27-7-11-1-2-11)15(24)22-21-12-5-6-28(25,26)8-12/h3-4,11-12,21H,1-2,5-10H2,(H,22,24)
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210603
PNG
(US9290451, 294)
Show SMILES Cc1csc(n1)C(C)(C)NC(=O)c1ccc(C2CC2)c(OCC2CC2)n1
Show InChI InChI=1S/C20H25N3O2S/c1-12-11-26-19(21-12)20(2,3)23-17(24)16-9-8-15(14-6-7-14)18(22-16)25-10-13-4-5-13/h8-9,11,13-14H,4-7,10H2,1-3H3,(H,23,24)
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210604
PNG
(US9290451, 295)
Show SMILES CC(C)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2(C)COC2)n1)c1nccs1
Show InChI InChI=1S/C20H24F2N4O3S/c1-18(2,17-23-6-7-30-17)25-15(27)13-4-5-14(26-8-20(21,22)9-26)16(24-13)29-12-19(3)10-28-11-19/h4-7H,8-12H2,1-3H3,(H,25,27)
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210605
PNG
(US9290451, 296)
Show SMILES CC(C)(NC(=O)c1ccc(C2CC2)c(OCC2CC2)n1)c1noc(N)n1
Show InChI InChI=1S/C18H23N5O3/c1-18(2,16-21-17(19)26-23-16)22-14(24)13-8-7-12(11-5-6-11)15(20-13)25-9-10-3-4-10/h7-8,10-11H,3-6,9H2,1-2H3,(H,22,24)(H2,19,21,23)
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210608
PNG
(US9290451, 297)
Show SMILES CCC(CC)(NC(=O)c1cccc(OCC(F)(F)C(F)(F)F)n1)C(=O)NC
Show InChI InChI=1S/C16H20F5N3O3/c1-4-14(5-2,13(26)22-3)24-12(25)10-7-6-8-11(23-10)27-9-15(17,18)16(19,20)21/h6-8H,4-5,9H2,1-3H3,(H,22,26)(H,24,25)
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210611
PNG
(US9290451, 298)
Show SMILES CCC(CC)(NC(=O)c1ccc(C2CC2)c(OCC(F)(F)C(F)(F)F)n1)C(=O)NC
Show InChI InChI=1S/C19H24F5N3O3/c1-4-17(5-2,16(29)25-3)27-14(28)13-9-8-12(11-6-7-11)15(26-13)30-10-18(20,21)19(22,23)24/h8-9,11H,4-7,10H2,1-3H3,(H,25,29)(H,27,28)
PDB

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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210612
PNG
(US9290451, 299)
Show SMILES CNC(=O)[C@H](CC(C)(C)C)NC(=O)c1ccc(C2CC2)c(OCC(F)(F)C(F)(F)F)n1 |r|
Show InChI InChI=1/C20H26F5N3O3/c1-18(2,3)9-14(15(29)26-4)27-16(30)13-8-7-12(11-5-6-11)17(28-13)31-10-19(21,22)20(23,24)25/h7-8,11,14H,5-6,9-10H2,1-4H3,(H,26,29)(H,27,30)/t14-/s2
PDB

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n/an/an/an/a 603n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210613
PNG
(US9290451, 300)
Show SMILES Cc1nc(no1)[C@H](CC1CC1)NC(=O)c1ccc(C2CC2)c(OCC(F)(F)C(F)(F)F)n1 |r|
Show InChI InChI=1/C20H21F5N4O3/c1-10-26-16(29-32-10)15(8-11-2-3-11)27-17(30)14-7-6-13(12-4-5-12)18(28-14)31-9-19(21,22)20(23,24)25/h6-7,11-12,15H,2-5,8-9H2,1H3,(H,27,30)/t15-/s2
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210614
PNG
(US9290451, 301)
Show SMILES NC(=O)[C@@H](NC(=O)c1ccc(C2CC2)c(OCC(F)(F)F)n1)c1ccccc1 |r|
Show InChI InChI=1/C19H18F3N3O3/c20-19(21,22)10-28-18-13(11-6-7-11)8-9-14(24-18)17(27)25-15(16(23)26)12-4-2-1-3-5-12/h1-5,8-9,11,15H,6-7,10H2,(H2,23,26)(H,25,27)/t15-/s2
PDB

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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210616
PNG
(US9290451, 302)
Show SMILES FC(F)(F)COc1nc(ccc1C1CC1)C(=O)NC(c1ccccn1)C(F)(F)F
Show InChI InChI=1/C18H15F6N3O2/c19-17(20,21)9-29-16-11(10-4-5-10)6-7-13(26-16)15(28)27-14(18(22,23)24)12-3-1-2-8-25-12/h1-3,6-8,10,14H,4-5,9H2,(H,27,28)
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210617
PNG
(US9290451, 303)
Show SMILES CC(C)C[C@@H](CO)NC(=O)c1ccc(C2CC2)c(OCC(F)(F)F)n1 |r|
Show InChI InChI=1/C17H23F3N2O3/c1-10(2)7-12(8-23)21-15(24)14-6-5-13(11-3-4-11)16(22-14)25-9-17(18,19)20/h5-6,10-12,23H,3-4,7-9H2,1-2H3,(H,21,24)/t12-/s2
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210618
PNG
(US9290451, 304)
Show SMILES FC(F)(F)COc1nc(ccc1C1CC1)C(=O)NC1(COC1)c1nccs1
Show InChI InChI=1S/C17H16F3N3O3S/c18-17(19,20)9-26-14-11(10-1-2-10)3-4-12(22-14)13(24)23-16(7-25-8-16)15-21-5-6-27-15/h3-6,10H,1-2,7-9H2,(H,23,24)
PDB

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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210619
PNG
(US9290451, 305)
Show SMILES CC(C)(NC(=O)c1ccc(C2CC2)c(OCC(F)(F)F)n1)c1nccs1
Show InChI InChI=1S/C17H18F3N3O2S/c1-16(2,15-21-7-8-26-15)23-13(24)12-6-5-11(10-3-4-10)14(22-12)25-9-17(18,19)20/h5-8,10H,3-4,9H2,1-2H3,(H,23,24)
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210620
PNG
(US9290451, 306)
Show SMILES CC(C)(C)C(NC(=O)c1ccc(C2CC2)c(OCC(F)(F)F)n1)c1nccs1
Show InChI InChI=1/C19H22F3N3O2S/c1-18(2,3)14(17-23-8-9-28-17)25-15(26)13-7-6-12(11-4-5-11)16(24-13)27-10-19(20,21)22/h6-9,11,14H,4-5,10H2,1-3H3,(H,25,26)
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210623
PNG
(US9290451, 307)
Show SMILES CCC(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)N1CC(F)(F)C1
Show InChI InChI=1S/C22H28F4N4O3/c1-3-20(4-2,19(32)30-12-22(25,26)13-30)28-17(31)15-7-8-16(29-10-21(23,24)11-29)18(27-15)33-9-14-5-6-14/h7-8,14H,3-6,9-13H2,1-2H3,(H,28,31)
PDB

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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210625
PNG
(US9290451, 308)
Show SMILES Fc1ccc(Cc2cccc(n2)C(=O)NNC2CCS(=O)(=O)C2)cc1
Show InChI InChI=1/C17H18FN3O3S/c18-13-6-4-12(5-7-13)10-14-2-1-3-16(19-14)17(22)21-20-15-8-9-25(23,24)11-15/h1-7,15,20H,8-11H2,(H,21,22)
PDB

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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210626
PNG
(US9290451, 309)
Show SMILES CC(C)(NC(=O)c1ccc(C2CC2)c(OCC2CC2)n1)c1nc(N)no1
Show InChI InChI=1S/C18H23N5O3/c1-18(2,16-21-17(19)23-26-16)22-14(24)13-8-7-12(11-5-6-11)15(20-13)25-9-10-3-4-10/h7-8,10-11H,3-6,9H2,1-2H3,(H2,19,23)(H,22,24)
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210629
PNG
(US9290451, 310)
Show SMILES CC(C)(C)[C@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)N1CC(F)(F)C1 |r|
Show InChI InChI=1/C22H28F4N4O3/c1-20(2,3)16(19(32)30-11-22(25,26)12-30)28-17(31)14-6-7-15(29-9-21(23,24)10-29)18(27-14)33-8-13-4-5-13/h6-7,13,16H,4-5,8-12H2,1-3H3,(H,28,31)/t16-/s2
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210632
PNG
(US9290451, 311)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)N1CC(F)(F)C1 |r|
Show InChI InChI=1/C22H28F4N4O3/c1-13(2)7-16(20(32)30-11-22(25,26)12-30)27-18(31)15-5-6-17(29-9-21(23,24)10-29)19(28-15)33-8-14-3-4-14/h5-6,13-14,16H,3-4,7-12H2,1-2H3,(H,27,31)/t16-/s2
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210635
PNG
(US9290451, 312)
Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1ccc(c(OCC2CC2)n1)C(F)(F)F
Show InChI InChI=1S/C19H25F3N2O4/c1-4-18(5-2,17(26)27-6-3)24-15(25)14-10-9-13(19(20,21)22)16(23-14)28-11-12-7-8-12/h9-10,12H,4-8,11H2,1-3H3,(H,24,25)
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210636
PNG
(US9290451, 313)
Show SMILES CCC(CC)(NC(=O)c1ccc(C2CC2)c(O[C@H](CCO)C(F)(F)F)n1)C(=O)NC |r|
Show InChI InChI=1/C20H28F3N3O4/c1-4-19(5-2,18(29)24-3)26-16(28)14-9-8-13(12-6-7-12)17(25-14)30-15(10-11-27)20(21,22)23/h8-9,12,15,27H,4-7,10-11H2,1-3H3,(H,24,29)(H,26,28)/t15-/s2
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210638
PNG
(US9290451, 314)
Show SMILES CCC(CC)(NC(=O)c1ccc(C2CC2)c(OCC[C@@H](O)C(F)(F)F)n1)C(=O)NC |r|
Show InChI InChI=1/C20H28F3N3O4/c1-4-19(5-2,18(29)24-3)26-16(28)14-9-8-13(12-6-7-12)17(25-14)30-11-10-15(27)20(21,22)23/h8-9,12,15,27H,4-7,10-11H2,1-3H3,(H,24,29)(H,26,28)/t15-/s2
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n/an/an/an/a 1.26E+3n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210640
PNG
(US9290451, 315)
Show SMILES CC(C)CC(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ccccn1
Show InChI InChI=1/C23H28F2N4O2/c1-15(2)11-19(17-5-3-4-10-26-17)27-21(30)18-8-9-20(29-13-23(24,25)14-29)22(28-18)31-12-16-6-7-16/h3-5,8-10,15-16,19H,6-7,11-14H2,1-2H3,(H,27,30)
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n/an/an/an/a 2.32E+3n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210641
PNG
(US9290451, 316)
Show SMILES CCC(CC)(NC(=O)c1ccc(c(OCC2CC2)n1)C(F)(F)F)C(=O)N1CC(F)(F)C1
Show InChI InChI=1S/C20H24F5N3O3/c1-3-18(4-2,17(30)28-10-19(21,22)11-28)27-15(29)14-8-7-13(20(23,24)25)16(26-14)31-9-12-5-6-12/h7-8,12H,3-6,9-11H2,1-2H3,(H,27,29)
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210642
PNG
(US9290451, 317)
Show SMILES CC(C)C[C@H](NC(=O)c1cccc(n1)C(O)c1ccc(F)cc1)C(N)=O |r|
Show InChI InChI=1/C19H22FN3O3/c1-11(2)10-16(18(21)25)23-19(26)15-5-3-4-14(22-15)17(24)12-6-8-13(20)9-7-12/h3-9,11,16-17,24H,10H2,1-2H3,(H2,21,25)(H,23,26)/t16-,17?/s2
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210645
PNG
(US9290451, 318)
Show SMILES CC(C)C[C@H](NC(=O)c1cccc(n1)C(O)c1ccc(F)cc1)c1noc(C)n1 |r|
Show InChI InChI=1/C21H23FN4O3/c1-12(2)11-18(20-23-13(3)29-26-20)25-21(28)17-6-4-5-16(24-17)19(27)14-7-9-15(22)10-8-14/h4-10,12,18-19,27H,11H2,1-3H3,(H,25,28)/t18-,19?/s2
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210646
PNG
(US9290451, 319)
Show SMILES CCC(CC)(NC(=O)c1ccc(C2CC2)c(O[C@@H](CCO)C(F)(F)F)n1)C(=O)NC |r|
Show InChI InChI=1/C20H28F3N3O4/c1-4-19(5-2,18(29)24-3)26-16(28)14-9-8-13(12-6-7-12)17(25-14)30-15(10-11-27)20(21,22)23/h8-9,12,15,27H,4-7,10-11H2,1-3H3,(H,24,29)(H,26,28)/t15-/s2
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210648
PNG
(US9290451, 320)
Show SMILES CCC(CC)(NC(=O)c1ccc(C2CC2)c(OCC[C@H](O)C(F)(F)F)n1)C(=O)NC |r|
Show InChI InChI=1/C20H28F3N3O4/c1-4-19(5-2,18(29)24-3)26-16(28)14-9-8-13(12-6-7-12)17(25-14)30-11-10-15(27)20(21,22)23/h8-9,12,15,27H,4-7,10-11H2,1-3H3,(H,24,29)(H,26,28)/t15-/s2
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n/an/an/an/a 323n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210650
PNG
(US9290451, 321)
Show SMILES CC(C)CC(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1cccnn1
Show InChI InChI=1/C22H27F2N5O2/c1-14(2)10-18(16-4-3-9-25-28-16)26-20(30)17-7-8-19(29-12-22(23,24)13-29)21(27-17)31-11-15-5-6-15/h3-4,7-9,14-15,18H,5-6,10-13H2,1-2H3,(H,26,30)
PDB

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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210652
PNG
(US9290451, 322)
Show SMILES Cc1nc(no1)C(C)(C)NC(=O)c1ccc(N2CC(=O)C2)c(OCC2CC2)n1
Show InChI InChI=1S/C19H23N5O4/c1-11-20-18(23-28-11)19(2,3)22-16(26)14-6-7-15(24-8-13(25)9-24)17(21-14)27-10-12-4-5-12/h6-7,12H,4-5,8-10H2,1-3H3,(H,22,26)
PDB

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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210655
PNG
(US9290451, 323)
Show SMILES Cc1nc(no1)[C@@](C)(NC(=O)c1ccc(C2CC2)c(OCC2CC2)n1)C1CC1 |r|
Show InChI InChI=1/C21H26N4O3/c1-12-22-20(25-28-12)21(2,15-7-8-15)24-18(26)17-10-9-16(14-5-6-14)19(23-17)27-11-13-3-4-13/h9-10,13-15H,3-8,11H2,1-2H3,(H,24,26)/t21-/s2
PDB

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n/an/an/an/a 181n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210656
PNG
(US9290451, 324)
Show SMILES Cc1nc(no1)[C@](C)(NC(=O)c1ccc(C2CC2)c(OCC2CC2)n1)C1CC1 |r|
Show InChI InChI=1/C21H26N4O3/c1-12-22-20(25-28-12)21(2,15-7-8-15)24-18(26)17-10-9-16(14-5-6-14)19(23-17)27-11-13-3-4-13/h9-10,13-15H,3-8,11H2,1-2H3,(H,24,26)/t21-/s2
PDB

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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210657
PNG
(US9290451, 325)
Show SMILES CC(C)CC(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1cccnc1
Show InChI InChI=1/C23H28F2N4O2/c1-15(2)10-19(17-4-3-9-26-11-17)27-21(30)18-7-8-20(29-13-23(24,25)14-29)22(28-18)31-12-16-5-6-16/h3-4,7-9,11,15-16,19H,5-6,10,12-14H2,1-2H3,(H,27,30)
PDB

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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210658
PNG
(US9290451, 326)
Show SMILES NC(=O)[C@H](CC1CC1)NC(=O)c1ccc(C2CC2)c(Cc2ccc(F)cc2)n1 |r|
Show InChI InChI=1/C22H24FN3O2/c23-16-7-3-14(4-8-16)11-19-17(15-5-6-15)9-10-18(25-19)22(28)26-20(21(24)27)12-13-1-2-13/h3-4,7-10,13,15,20H,1-2,5-6,11-12H2,(H2,24,27)(H,26,28)/t20-/s2
PDB

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n/an/an/an/a 59n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210659
PNG
(US9290451, 327)
Show SMILES Cc1nc(no1)[C@H](CC1CC1)NC(=O)c1ccc(C2CC2)c(Cc2ccc(F)cc2)n1 |r|
Show InChI InChI=1/C24H25FN4O2/c1-14-26-23(29-31-14)22(13-15-2-3-15)28-24(30)20-11-10-19(17-6-7-17)21(27-20)12-16-4-8-18(25)9-5-16/h4-5,8-11,15,17,22H,2-3,6-7,12-13H2,1H3,(H,28,30)/t22-/s2
PDB

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n/an/an/an/a 13.6n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210660
PNG
(US9290451, 328)
Show SMILES NC(=O)[C@@H](NC(=O)c1ccc(C2CC2)c(OCC2CC2)n1)c1ccc(F)cc1 |r|
Show InChI InChI=1/C21H22FN3O3/c22-15-7-5-14(6-8-15)18(19(23)26)25-20(27)17-10-9-16(13-3-4-13)21(24-17)28-11-12-1-2-12/h5-10,12-13,18H,1-4,11H2,(H2,23,26)(H,25,27)/t18-/s2
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210661
PNG
(US9290451, 329)
Show SMILES NC(=O)[C@@H](NC(=O)c1ccc(C2CC2)c(OCC2CC2)n1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C21H22ClN3O3/c22-15-7-5-14(6-8-15)18(19(23)26)25-20(27)17-10-9-16(13-3-4-13)21(24-17)28-11-12-1-2-12/h5-10,12-13,18H,1-4,11H2,(H2,23,26)(H,25,27)/t18-/s2
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210662
PNG
(US9290451, 330)
Show SMILES CC(C)C[C@H](NC(=O)c1cccc(n1)S(=O)(=O)CC(C)C)C(N)=O |r|
Show InChI InChI=1/C16H25N3O4S/c1-10(2)8-13(15(17)20)19-16(21)12-6-5-7-14(18-12)24(22,23)9-11(3)4/h5-7,10-11,13H,8-9H2,1-4H3,(H2,17,20)(H,19,21)/t13-/s2
PDB

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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210665
PNG
(US9290451, 331)
Show SMILES CC(C)CSc1cccc(n1)C(=O)N[C@@H](CC(C)C)C(N)=O |r|
Show InChI InChI=1/C16H25N3O2S/c1-10(2)8-13(15(17)20)19-16(21)12-6-5-7-14(18-12)22-9-11(3)4/h5-7,10-11,13H,8-9H2,1-4H3,(H2,17,20)(H,19,21)/t13-/s2
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210666
PNG
(US9290451, 332)
Show SMILES Fc1ccc(Cc2nc(ccc2C2CC2)C(=O)N[C@@H](c2ccccn2)C(F)(F)F)cc1 |r|
Show InChI InChI=1/C23H19F4N3O/c24-16-8-4-14(5-9-16)13-20-17(15-6-7-15)10-11-19(29-20)22(31)30-21(23(25,26)27)18-3-1-2-12-28-18/h1-5,8-12,15,21H,6-7,13H2,(H,30,31)/t21-/s2
PDB

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n/an/an/an/a 91n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210667
PNG
(US9290451, 333)
Show SMILES CCC(CC)(NC(=O)c1ccc(C2CC2)c(Cc2ccc(F)cc2)n1)C(O)=O
Show InChI InChI=1S/C22H25FN2O3/c1-3-22(4-2,21(27)28)25-20(26)18-12-11-17(15-7-8-15)19(24-18)13-14-5-9-16(23)10-6-14/h5-6,9-12,15H,3-4,7-8,13H2,1-2H3,(H,25,26)(H,27,28)
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n/an/an/an/a 81n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210669
PNG
(US9290451, 334)
Show SMILES Cc1nc(no1)C(C)(C)NC(=O)c1ccc(N2CCC(=O)C2)c(OCC2CC2)n1
Show InChI InChI=1S/C20H25N5O4/c1-12-21-19(24-29-12)20(2,3)23-17(27)15-6-7-16(25-9-8-14(26)10-25)18(22-15)28-11-13-4-5-13/h6-7,13H,4-5,8-11H2,1-3H3,(H,23,27)
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210671
PNG
(US9290451, 335)
Show SMILES CC(C)C[C@H](NC(=O)c1cccc(n1)S(=O)(=O)CC(C)C)c1noc(C)n1 |r|
Show InChI InChI=1/C18H26N4O4S/c1-11(2)9-15(17-19-13(5)26-22-17)21-18(23)14-7-6-8-16(20-14)27(24,25)10-12(3)4/h6-8,11-12,15H,9-10H2,1-5H3,(H,21,23)/t15-/s2
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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210672
PNG
(US9290451, 336)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(C2CC2)c(Cc2ccc(F)cc2)n1)C(O)=O |r|
Show InChI InChI=1/C22H25FN2O3/c1-13(2)11-20(22(27)28)25-21(26)18-10-9-17(15-5-6-15)19(24-18)12-14-3-7-16(23)8-4-14/h3-4,7-10,13,15,20H,5-6,11-12H2,1-2H3,(H,25,26)(H,27,28)/t20-/s2
PDB

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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210673
PNG
(US9290451, 337)
Show SMILES CCC(CC)(NC(=O)c1ccc(C2CC2)c(OCC2CCOCC2)n1)C(O)=O
Show InChI InChI=1S/C21H30N2O5/c1-3-21(4-2,20(25)26)23-18(24)17-8-7-16(15-5-6-15)19(22-17)28-13-14-9-11-27-12-10-14/h7-8,14-15H,3-6,9-13H2,1-2H3,(H,23,24)(H,25,26)
PDB

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n/an/an/an/a 475n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM210675
PNG
(US9290451, 338)
Show SMILES Cn1c(noc1=O)C(C)(C)NC(=O)c1ccc(C2CC2)c(OCC2CC2)n1
Show InChI InChI=1S/C19H24N4O4/c1-19(2,17-22-27-18(25)23(17)3)21-15(24)14-9-8-13(12-6-7-12)16(20-14)26-10-11-4-5-11/h8-9,11-12H,4-7,10H2,1-3H3,(H,21,24)
PDB

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n/an/an/an/a>1.00E+4n/an/an/a37



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 US9290451 (2016)


BindingDB Entry DOI: 10.7270/Q20Z724J
More data for this
Ligand-Target Pair
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