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Compile Data Set for Download or QSAR

Found 139 hits of Enz. Inhib. data with enzyme = 'Cannabinoid receptor 1' and Substrate = 'to-be-curated'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM368196
PNG
(US10227332, No. 10)
Show SMILES CCCCCn1c2ccccc2c2cc(ccc12)C(=O)N1CCN(CC(=O)NC(C)(C)C)CC1
Show InChI InChI=1S/C28H38N4O2/c1-5-6-9-14-32-24-11-8-7-10-22(24)23-19-21(12-13-25(23)32)27(34)31-17-15-30(16-18-31)20-26(33)29-28(2,3)4/h7-8,10-13,19H,5-6,9,14-18,20H2,1-4H3,(H,29,33)
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15n/an/an/an/an/an/an/an/a



UTI LIMITED PARTNERSHIP

US Patent


Assay Description
The structure-activity relationship and optimization studies have led to the discovery of selective T-type calcium channel blockers, e.g., compound 9...


US Patent US10227332 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM388463
PNG
((1aS,5aS)-2-(4-Oxy-pyrazin-2-yl)-1a,2,5,5a-tetrahy...)
Show SMILES CNC(=O)[C@@H](NC(=O)c1nn(c2[C@H]3C[C@H]3Cc12)-c1c[n+]([O-])ccn1)C(C)(C)C
Show InChI InChI=1S/C19H24N6O3/c1-19(2,3)16(18(27)20-4)22-17(26)14-12-8-10-7-11(10)15(12)25(23-14)13-9-24(28)6-5-21-13/h5-6,9-11,16H,7-8H2,1-4H3,(H,20,27)(H,22,26)/t10-,11-,16+/m0/s1
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105n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc

US Patent


Assay Description
Preparation of Membranes: HEK293 cells stably expressing human CB2 receptor were collected, washed in ice cold PBS, and centrifuged at 48,000g for 2...


US Patent US9944606 (2018)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM388461
PNG
((1aS,5aS)-2-(2,4-Difluoro-phenyl)-1a,2,5,5a-tetrah...)
Show SMILES Fc1ccc(c(F)c1)-n1nc(C(=O)NC2(CC2)c2ccccc2)c2C[C@@H]3C[C@@H]3c12
Show InChI InChI=1S/C23H19F2N3O/c24-15-6-7-19(18(25)12-15)28-21-16-10-13(16)11-17(21)20(27-28)22(29)26-23(8-9-23)14-4-2-1-3-5-14/h1-7,12-13,16H,8-11H2,(H,26,29)/t13-,16-/m0/s1
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207n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc

US Patent


Assay Description
Preparation of Membranes: HEK293 cells stably expressing human CB2 receptor were collected, washed in ice cold PBS, and centrifuged at 48,000g for 2...


US Patent US9944606 (2018)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM368194
PNG
(US10227332, No. 8)
Show SMILES CCCCCn1c2ccccc2c2cc(ccc12)C(=O)N1CCNCC1
Show InChI InChI=1S/C22H27N3O/c1-2-3-6-13-25-20-8-5-4-7-18(20)19-16-17(9-10-21(19)25)22(26)24-14-11-23-12-15-24/h4-5,7-10,16,23H,2-3,6,11-15H2,1H3
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283n/an/an/an/an/an/an/an/a



UTI LIMITED PARTNERSHIP

US Patent


Assay Description
The structure-activity relationship and optimization studies have led to the discovery of selective T-type calcium channel blockers, e.g., compound 9...


US Patent US10227332 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM388465
PNG
((1aR,5aR)-2-(Tetrahydro-pyran-4-ylmethyl)-1a,2,5,5...)
Show SMILES O=C(NC1(CCC1)c1ccccn1)c1nn(CC2CCOCC2)c2[C@@H]3C[C@@H]3Cc12
Show InChI InChI=1S/C23H28N4O2/c28-22(25-23(7-3-8-23)19-4-1-2-9-24-19)20-18-13-16-12-17(16)21(18)27(26-20)14-15-5-10-29-11-6-15/h1-2,4,9,15-17H,3,5-8,10-14H2,(H,25,28)/t16-,17-/m1/s1
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568n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc

US Patent


Assay Description
Preparation of Membranes: HEK293 cells stably expressing human CB2 receptor were collected, washed in ice cold PBS, and centrifuged at 48,000g for 2...


US Patent US9944606 (2018)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM388466
PNG
((1aR,5aR)-2-(4-Oxy-pyrazin-2-yl)-1a,2,5,5a-tetrahy...)
Show SMILES CONC(=O)[C@@H](NC(=O)c1nn(c2[C@@H]3C[C@@H]3Cc12)-c1c[n+]([O-])ccn1)C(C)(C)C
Show InChI InChI=1S/C19H24N6O4/c1-19(2,3)16(18(27)23-29-4)21-17(26)14-12-8-10-7-11(10)15(12)25(22-14)13-9-24(28)6-5-20-13/h5-6,9-11,16H,7-8H2,1-4H3,(H,21,26)(H,23,27)/t10-,11-,16-/m1/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc

US Patent


Assay Description
Preparation of Membranes: HEK293 cells stably expressing human CB2 receptor were collected, washed in ice cold PBS, and centrifuged at 48,000g for 2...


US Patent US9944606 (2018)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM368193
PNG
(US10227332, No. 6)
Show SMILES CCCCCn1c2ccccc2c2cc(ccc12)C(=O)N1CCN(CC1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C27H35N3O3/c1-5-6-9-14-30-23-11-8-7-10-21(23)22-19-20(12-13-24(22)30)25(31)28-15-17-29(18-16-28)26(32)33-27(2,3)4/h7-8,10-13,19H,5-6,9,14-18H2,1-4H3
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>5.00E+3n/an/an/an/an/an/an/an/a



UTI LIMITED PARTNERSHIP

US Patent


Assay Description
The structure-activity relationship and optimization studies have led to the discovery of selective T-type calcium channel blockers, e.g., compound 9...


US Patent US10227332 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM368195
PNG
(US10227332, No. 9)
Show SMILES CCCCCn1c2ccccc2c2cc(ccc12)C(=O)NCC1CCN(CC(=O)NC(C)(C)C)CC1
Show InChI InChI=1S/C30H42N4O2/c1-5-6-9-16-34-26-11-8-7-10-24(26)25-19-23(12-13-27(25)34)29(36)31-20-22-14-17-33(18-15-22)21-28(35)32-30(2,3)4/h7-8,10-13,19,22H,5-6,9,14-18,20-21H2,1-4H3,(H,31,36)(H,32,35)
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>5.00E+3n/an/an/an/an/an/an/an/a



UTI LIMITED PARTNERSHIP

US Patent


Assay Description
The structure-activity relationship and optimization studies have led to the discovery of selective T-type calcium channel blockers, e.g., compound 9...


US Patent US10227332 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))
BDBM286100
PNG
(US9517228, Example 1 (4'S) | US9987253, Example 1)
Show SMILES NC(=O)CN\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1/C24H21Cl2N5O3S/c25-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)15-31(29-23)24(28-14-22(27)32)30-35(33,34)20-12-10-19(26)11-13-20/h1-13,21H,14-15H2,(H2,27,32)(H,28,30)/t21-/s2
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n/an/a>100n/an/an/an/an/an/a



Jenrin Discovery Inc

US Patent


Assay Description
Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....


US Patent US9987253 (2018)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))
BDBM286104
PNG
(US9517228, Example 3 (2S,4′S) | US9987253, E...)
Show SMILES NC(=O)[C@H](CO)N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1/C25H23Cl2N5O4S/c26-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)14-32(30-23)25(29-22(15-33)24(28)34)31-37(35,36)20-12-10-19(27)11-13-20/h1-13,21-22,33H,14-15H2,(H2,28,34)(H,29,31)/t21-,22+/s2
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n/an/a>100n/an/an/an/an/an/a



Jenrin Discovery Inc

US Patent


Assay Description
Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....


US Patent US9987253 (2018)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))
BDBM397087
PNG
(US9987253, Example 2)
Show SMILES C[C@@H](O)[C@H](N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1)C(N)=O
Show InChI InChI=1S/C26H25Cl2N5O4S/c1-16(34)23(25(29)35)30-26(32-38(36,37)21-13-11-20(28)12-14-21)33-15-22(17-5-3-2-4-6-17)24(31-33)18-7-9-19(27)10-8-18/h2-14,16,22-23,34H,15H2,1H3,(H2,29,35)(H,30,32)/t16-,22-,23+/m1/s1
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n/an/a>100n/an/an/an/an/an/a



Jenrin Discovery Inc

US Patent


Assay Description
Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....


US Patent US9987253 (2018)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))
BDBM286106
PNG
(US9517228, Example 4 (2S,4′S) | US9987253, E...)
Show SMILES CC(C)[C@H](N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1)C(N)=O
Show InChI InChI=1/C27H27Cl2N5O3S/c1-17(2)24(26(30)35)31-27(33-38(36,37)22-14-12-21(29)13-15-22)34-16-23(18-6-4-3-5-7-18)25(32-34)19-8-10-20(28)11-9-19/h3-15,17,23-24H,16H2,1-2H3,(H2,30,35)(H,31,33)/t23-,24+/s2
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n/an/a>100n/an/an/an/an/an/a



Jenrin Discovery Inc

US Patent


Assay Description
Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....


US Patent US9987253 (2018)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))
BDBM286105
PNG
(US9517228, Example 3a (2S,4′R) | US9987253, ...)
Show SMILES NC(=O)[C@H](CO)N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1/C25H23Cl2N5O4S/c26-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)14-32(30-23)25(29-22(15-33)24(28)34)31-37(35,36)20-12-10-19(27)11-13-20/h1-13,21-22,33H,14-15H2,(H2,28,34)(H,29,31)/t21-,22-/s2
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n/an/a 550n/an/an/an/an/an/a



Jenrin Discovery Inc

US Patent


Assay Description
Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....


US Patent US9987253 (2018)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))
BDBM286103
PNG
(US9517228, Example 2a | US9987253, Example 2a)
Show SMILES C[C@@H](O)[C@H](N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1)C(N)=O
Show InChI InChI=1/C26H25Cl2N5O4S/c1-16(34)23(25(29)35)30-26(32-38(36,37)21-13-11-20(28)12-14-21)33-15-22(17-5-3-2-4-6-17)24(31-33)18-7-9-19(27)10-8-18/h2-14,16,22-23,34H,15H2,1H3,(H2,29,35)(H,30,32)/t16-,22+,23+/s2
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n/an/a 5.50E+3n/an/an/an/an/an/a



Jenrin Discovery Inc

US Patent


Assay Description
Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....


US Patent US9987253 (2018)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))
BDBM286101
PNG
(US9517228, Example 1a (4'R) | US9987253, Example 1...)
Show SMILES NC(=O)CN\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1/C24H21Cl2N5O3S/c25-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)15-31(29-23)24(28-14-22(27)32)30-35(33,34)20-12-10-19(26)11-13-20/h1-13,21H,14-15H2,(H2,27,32)(H,28,30)/t21-/s2
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n/an/a 5.50E+3n/an/an/an/an/an/a



Jenrin Discovery Inc

US Patent


Assay Description
Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....


US Patent US9987253 (2018)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))
BDBM286107
PNG
(US9517228, Example 4a (2S,4′R) | US9987253, ...)
Show SMILES CC(C)[C@H](N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1)C(N)=O
Show InChI InChI=1/C27H27Cl2N5O3S/c1-17(2)24(26(30)35)31-27(33-38(36,37)22-14-12-21(29)13-15-22)34-16-23(18-6-4-3-5-7-18)25(32-34)19-8-10-20(28)11-9-19/h3-15,17,23-24H,16H2,1-2H3,(H2,30,35)(H,31,33)/t23-,24-/s2
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n/an/a 5.50E+3n/an/an/an/an/an/a



Jenrin Discovery Inc

US Patent


Assay Description
Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....


US Patent US9987253 (2018)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395802
PNG
(US10308659, Example 1)
Show SMILES Cc1noc(n1)-c1cc(OCC2CC2)c(cn1)C1CC1
Show InChI InChI=1S/C15H17N3O2/c1-9-17-15(20-18-9)13-6-14(19-8-10-2-3-10)12(7-16-13)11-4-5-11/h6-7,10-11H,2-5,8H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395803
PNG
(5-[5-cyclopropyl-4-(cyclopropylmethoxy)pyridin-2-y...)
Show SMILES C(Oc1cc(ncc1C1CC1)-c1nc(no1)-c1ccccc1)C1CC1
Show InChI InChI=1S/C20H19N3O2/c1-2-4-15(5-3-1)19-22-20(25-23-19)17-10-18(24-12-13-6-7-13)16(11-21-17)14-8-9-14/h1-5,10-11,13-14H,6-9,12H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395804
PNG
(3-cyclopropyl-5-[5-cyclopropyl-4-(cyclopropylmetho...)
Show SMILES C(Oc1cc(ncc1C1CC1)-c1nc(no1)C1CC1)C1CC1
Show InChI InChI=1S/C17H19N3O2/c1-2-10(1)9-21-15-7-14(18-8-13(15)11-3-4-11)17-19-16(20-22-17)12-5-6-12/h7-8,10-12H,1-6,9H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395805
PNG
(3-cyclopentyl-5-[5-cyclopropyl-4-(cyclopropylmetho...)
Show SMILES C(Oc1cc(ncc1C1CC1)-c1nc(no1)C1CCCC1)C1CC1
Show InChI InChI=1S/C19H23N3O2/c1-2-4-14(3-1)18-21-19(24-22-18)16-9-17(23-11-12-5-6-12)15(10-20-16)13-7-8-13/h9-10,12-14H,1-8,11H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395806
PNG
(3-benzyl-5-[5-cyclopropyl-4-(cyclopropylmethoxy)py...)
Show SMILES C(Oc1cc(ncc1C1CC1)-c1nc(Cc2ccccc2)no1)C1CC1
Show InChI InChI=1S/C21H21N3O2/c1-2-4-14(5-3-1)10-20-23-21(26-24-20)18-11-19(25-13-15-6-7-15)17(12-22-18)16-8-9-16/h1-5,11-12,15-16H,6-10,13H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395807
PNG
(3-tert-butyl-5-[5-cyclopropyl-4-(cyclopropylmethox...)
Show SMILES CC(C)(C)c1noc(n1)-c1cc(OCC2CC2)c(cn1)C1CC1
Show InChI InChI=1S/C18H23N3O2/c1-18(2,3)17-20-16(23-21-17)14-8-15(22-10-11-4-5-11)13(9-19-14)12-6-7-12/h8-9,11-12H,4-7,10H2,1-3H3
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n/an/an/an/a 9.20n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395808
PNG
(3-cyclopropyl-5-[5-cyclopropyl-4-(2,2,2-trifluoroe...)
Show SMILES FC(F)(F)COc1cc(ncc1C1CC1)-c1nc(no1)C1CC1
Show InChI InChI=1S/C15H14F3N3O2/c16-15(17,18)7-22-12-5-11(19-6-10(12)8-1-2-8)14-20-13(21-23-14)9-3-4-9/h5-6,8-9H,1-4,7H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395809
PNG
(5-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridin-...)
Show SMILES FC(F)(F)COc1cc(ncc1C1CC1)-c1nc(no1)C(F)(F)F
Show InChI InChI=1S/C13H9F6N3O2/c14-12(15,16)5-23-9-3-8(20-4-7(9)6-1-2-6)10-21-11(22-24-10)13(17,18)19/h3-4,6H,1-2,5H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395807
PNG
(3-tert-butyl-5-[5-cyclopropyl-4-(cyclopropylmethox...)
Show SMILES CC(C)(C)c1noc(n1)-c1cc(OCC2CC2)c(cn1)C1CC1
Show InChI InChI=1S/C18H23N3O2/c1-18(2,3)17-20-16(23-21-17)14-8-15(22-10-11-4-5-11)13(9-19-14)12-6-7-12/h8-9,11-12H,4-7,10H2,1-3H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395811
PNG
(5-tert-butyl-3-[5-cyclopropyl-4-(cyclopropylmethox...)
Show SMILES CC(C)(C)c1nc(no1)-c1cc(OCC2CC2)c(cn1)C1CC1
Show InChI InChI=1S/C18H23N3O2/c1-18(2,3)17-20-16(21-23-17)14-8-15(22-10-11-4-5-11)13(9-19-14)12-6-7-12/h8-9,11-12H,4-7,10H2,1-3H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395812
PNG
(2-[5-cyclopropyl-4-(cyclopropylmethoxy)pyridin-2-y...)
Show SMILES CCC1(CC)COC(=N1)c1cc(OCC2CC2)c(cn1)C1CC1
Show InChI InChI=1S/C19H26N2O2/c1-3-19(4-2)12-23-18(21-19)16-9-17(22-11-13-5-6-13)15(10-20-16)14-7-8-14/h9-10,13-14H,3-8,11-12H2,1-2H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395813
PNG
(3-[5-cyclopropyl-4-(cyclopropylmethoxy)pyridin-2-y...)
Show SMILES COCc1nc(no1)-c1cc(OCC2CC2)c(cn1)C1CC1
Show InChI InChI=1S/C16H19N3O3/c1-20-9-15-18-16(19-22-15)13-6-14(21-8-10-2-3-10)12(7-17-13)11-4-5-11/h6-7,10-11H,2-5,8-9H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395814
PNG
(3-[5-cyclopropyl-4-(cyclopropylmethoxy)pyridin-2-y...)
Show SMILES CCc1nc(no1)-c1cc(OCC2CC2)c(cn1)C1CC1
Show InChI InChI=1S/C16H19N3O2/c1-2-15-18-16(19-21-15)13-7-14(20-9-10-3-4-10)12(8-17-13)11-5-6-11/h7-8,10-11H,2-6,9H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395815
PNG
(3-[5-cyclopropyl-4-(cyclopropylmethoxy)pyridin-2-y...)
Show SMILES CC(C)c1nc(no1)-c1cc(OCC2CC2)c(cn1)C1CC1
Show InChI InChI=1S/C17H21N3O2/c1-10(2)17-19-16(20-22-17)14-7-15(21-9-11-3-4-11)13(8-18-14)12-5-6-12/h7-8,10-12H,3-6,9H2,1-2H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395816
PNG
(3-cyclopropyl-5-[5-(3,3-difluoroazetidin-1-yl)-4-(...)
Show SMILES FC1(F)CN(C1)c1cnc(cc1OCC1CC1)-c1noc(n1)C1CC1
Show InChI InChI=1S/C17H18F2N4O2/c18-17(19)8-23(9-17)13-6-20-12(5-14(13)24-7-10-1-2-10)15-21-16(25-22-15)11-3-4-11/h5-6,10-11H,1-4,7-9H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395817
PNG
(5-[5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluor...)
Show SMILES Cc1noc(n1)-c1cc(OCC(F)(F)F)c(cn1)N1CC(F)(F)C1
Show InChI InChI=1S/C13H11F5N4O2/c1-7-20-11(24-21-7)8-2-10(23-6-13(16,17)18)9(3-19-8)22-4-12(14,15)5-22/h2-3H,4-6H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395818
PNG
(3-tert-butyl-5-[5-(3,3-difluoroazetidin-1-yl)-4-(2...)
Show SMILES CC(C)(C)c1noc(n1)-c1cc(OCC(F)(F)F)c(cn1)N1CC(F)(F)C1
Show InChI InChI=1S/C16H17F5N4O2/c1-14(2,3)13-23-12(27-24-13)9-4-11(26-8-16(19,20)21)10(5-22-9)25-6-15(17,18)7-25/h4-5H,6-8H2,1-3H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395819
PNG
(US10308659, Example 18 | [3-[5-cyclopropyl-4-(cycl...)
Show SMILES OCc1nc(no1)-c1cc(OCC2CC2)c(cn1)C1CC1
Show InChI InChI=1S/C15H17N3O3/c19-7-14-17-15(18-21-14)12-5-13(20-8-9-1-2-9)11(6-16-12)10-3-4-10/h5-6,9-10,19H,1-4,7-8H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395820
PNG
(3-[5-cyclopropyl-4-(cyclopropylmethoxy)pyridin-2-y...)
Show SMILES FC(F)(F)c1nc(no1)-c1cc(OCC2CC2)c(cn1)C1CC1
Show InChI InChI=1S/C15H14F3N3O2/c16-15(17,18)14-20-13(21-23-14)11-5-12(22-7-8-1-2-8)10(6-19-11)9-3-4-9/h5-6,8-9H,1-4,7H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395821
PNG
((4S)-4-tert-butyl-2-[5-cyclopropyl-4-(cyclopropylm...)
Show SMILES CC(C)(C)[C@H]1COC(=N1)c1cc(OCC2CC2)c(cn1)C1CC1
Show InChI InChI=1S/C19H26N2O2/c1-19(2,3)17-11-23-18(21-17)15-8-16(22-10-12-4-5-12)14(9-20-15)13-6-7-13/h8-9,12-13,17H,4-7,10-11H2,1-3H3/t17-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395822
PNG
(2-[5-cyclopropyl-4-(cyclopropylmethoxy)pyridin-2-y...)
Show SMILES CCC1COC(=N1)c1cc(OCC2CC2)c(cn1)C1CC1
Show InChI InChI=1S/C17H22N2O2/c1-2-13-10-21-17(19-13)15-7-16(20-9-11-3-4-11)14(8-18-15)12-5-6-12/h7-8,11-13H,2-6,9-10H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395823
PNG
(2-[5-cyclopropyl-4-(cyclopropylmethoxy)pyridin-2-y...)
Show SMILES C(Oc1cc(ncc1C1CC1)C1=NC2(CO1)CCCCC2)C1CC1
Show InChI InChI=1S/C20H26N2O2/c1-2-8-20(9-3-1)13-24-19(22-20)17-10-18(23-12-14-4-5-14)16(11-21-17)15-6-7-15/h10-11,14-15H,1-9,12-13H2
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n/an/an/an/a 3.68E+3n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395824
PNG
(1-[3-[5-cyclopropyl-4-(cyclopropylmethoxy)pyridin-...)
Show SMILES OC1(CC1)c1nc(no1)-c1cc(OCC2CC2)c(cn1)C1CC1
Show InChI InChI=1S/C17H19N3O3/c21-17(5-6-17)16-19-15(20-23-16)13-7-14(22-9-10-1-2-10)12(8-18-13)11-3-4-11/h7-8,10-11,21H,1-6,9H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395825
PNG
(3-[5-cyclopropyl-4-(cyclopropylmethoxy)pyridin-2-y...)
Show SMILES CC1(CC1)c1nc(no1)-c1cc(OCC2CC2)c(cn1)C1CC1
Show InChI InChI=1S/C18H21N3O2/c1-18(6-7-18)17-20-16(21-23-17)14-8-15(22-10-11-2-3-11)13(9-19-14)12-4-5-12/h8-9,11-12H,2-7,10H2,1H3
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n/an/an/an/a 581n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395826
PNG
(1-[3-[5-cyclopropyl-4-(cyclopropylmethoxy)pyridin-...)
Show SMILES NC(=O)C1(CC1)c1nc(no1)-c1cc(OCC2CC2)c(cn1)C1CC1
Show InChI InChI=1S/C18H20N4O3/c19-16(23)18(5-6-18)17-21-15(22-25-17)13-7-14(24-9-10-1-2-10)12(8-20-13)11-3-4-11/h7-8,10-11H,1-6,9H2,(H2,19,23)
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Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395827
PNG
(2-[3-[5-cyclopropyl-4-(cyclopropylmethoxy)pyridin-...)
Show SMILES CC(C)(O)c1nc(no1)-c1cc(OCC2CC2)c(cn1)C1CC1
Show InChI InChI=1S/C17H21N3O3/c1-17(2,21)16-19-15(20-23-16)13-7-14(22-9-10-3-4-10)12(8-18-13)11-5-6-11/h7-8,10-11,21H,3-6,9H2,1-2H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395828
PNG
(2-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridin-...)
Show SMILES CCC1(CC)COC(=N1)c1cc(OCC(F)(F)F)c(cn1)C1CC1
Show InChI InChI=1S/C17H21F3N2O2/c1-3-16(4-2)9-24-15(22-16)13-7-14(23-10-17(18,19)20)12(8-21-13)11-5-6-11/h7-8,11H,3-6,9-10H2,1-2H3
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Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395829
PNG
(3-[5-cyclopropyl-4-(cyclopropylmethoxy)pyridin-2-y...)
Show SMILES CC1(COC1)c1nc(no1)-c1cc(OCC2CC2)c(cn1)C1CC1
Show InChI InChI=1S/C18H21N3O3/c1-18(9-22-10-18)17-20-16(21-24-17)14-6-15(23-8-11-2-3-11)13(7-19-14)12-4-5-12/h6-7,11-12H,2-5,8-10H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395830
PNG
(5-(azetidin-3-yl)-3-[5-cyclopropyl-4-(cyclopropylm...)
Show SMILES C(Oc1cc(ncc1C1CC1)-c1noc(n1)C1CNC1)C1CC1
Show InChI InChI=1S/C17H20N4O2/c1-2-10(1)9-22-15-5-14(19-8-13(15)11-3-4-11)16-20-17(23-21-16)12-6-18-7-12/h5,8,10-12,18H,1-4,6-7,9H2
PDB

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UniChem
US Patent
n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395831
PNG
(2-[5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluor...)
Show SMILES CCC1(CC)COC(=N1)c1cc(OCC(F)(F)F)c(cn1)N1CC(F)(F)C1
Show InChI InChI=1S/C17H20F5N3O2/c1-3-15(4-2)9-27-14(24-15)11-5-13(26-10-17(20,21)22)12(6-23-11)25-7-16(18,19)8-25/h5-6H,3-4,7-10H2,1-2H3
PDB

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



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395832
PNG
(2-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridin-...)
Show SMILES FC(F)(F)COc1cc(ncc1C1CC1)C1=NC2(CO1)CCCCC2
Show InChI InChI=1S/C18H21F3N2O2/c19-18(20,21)11-24-15-8-14(22-9-13(15)12-4-5-12)16-23-17(10-25-16)6-2-1-3-7-17/h8-9,12H,1-7,10-11H2
PDB

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



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395833
PNG
(5-tert-butyl-3-[4-(cyclopropylmethoxy)-5-(3,3-difl...)
Show SMILES CC(C)(C)c1nc(no1)-c1cc(OCC2CC2)c(cn1)N1CC(F)(F)C1
Show InChI InChI=1S/C18H22F2N4O2/c1-17(2,3)16-22-15(23-26-16)12-6-14(25-8-11-4-5-11)13(7-21-12)24-9-18(19,20)10-24/h6-7,11H,4-5,8-10H2,1-3H3
PDB

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



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395834
PNG
(US10308659, Example 33 | US10308659, Example 44)
Show SMILES CC(C)(C)c1nc(no1)-c1cc(OCC(F)(F)F)c(cn1)N1CC(F)(F)C1
Show InChI InChI=1S/C16H17F5N4O2/c1-14(2,3)13-23-12(24-27-13)9-4-11(26-8-16(19,20)21)10(5-22-9)25-6-15(17,18)7-25/h4-5H,6-8H2,1-3H3
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US Patent
n/an/an/an/a>1.00E+4n/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM395835
PNG
(3-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridin-...)
Show SMILES CC1(CC1)c1nc(no1)-c1cc(OCC(F)(F)F)c(cn1)C1CC1
Show InChI InChI=1S/C16H16F3N3O2/c1-15(4-5-15)14-21-13(22-24-14)11-6-12(23-8-16(17,18)19)10(7-20-11)9-2-3-9/h6-7,9H,2-5,8H2,1H3
PDB

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



Hoffmann-La Roche Inc

US Patent


Assay Description
The affinity of the compounds of the invention for cannabinoid CB1 receptors was determined using recommended amounts of membrane preparations (Perki...


US Patent US10308659 (2019)

More data for this
Ligand-Target Pair
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