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Patent code US10457684

Compile Data Set for Download or QSAR
Found 30 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419188
PNG
(5-[Difluoro(phenyl)methyl]-7-(1,2,5-triazaspiro[2....)
Show SMILES FC(F)(F)c1ccccc1Cn1nnc2c(nc(nc12)C(F)(F)c1ccccc1)N1CCC2(C1)N=N2
Show InChI InChI=1S/C23H17F5N8/c24-22(25,15-7-2-1-3-8-15)20-29-18(35-11-10-21(13-35)32-33-21)17-19(30-20)36(34-31-17)12-14-6-4-5-9-16(14)23(26,27)28/h1-9H,10-13H2
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0.800n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419190
PNG
(5-tert-Butyl-3-[(2-chlorophenyl)methyl]-7-(1,2,5-t...)
Show SMILES CC(C)(C)c1nc(N2CCC3(C2)N=N3)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H21ClN8/c1-18(2,3)17-21-15(27-9-8-19(11-27)24-25-19)14-16(22-17)28(26-23-14)10-12-6-4-5-7-13(12)20/h4-7H,8-11H2,1-3H3
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3.30n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419260
PNG
(5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-({2...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3C3(N=N3)C(F)(F)F)c2n1
Show InChI InChI=1S/C21H21F5N8/c1-18(2,3)17-27-15(33-9-8-19(22,23)11-33)14-16(28-17)34(32-29-14)10-12-6-4-5-7-13(12)20(30-31-20)21(24,25)26/h4-7H,8-11H2,1-3H3
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4.20n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419261
PNG
(5-tert-Butyl-3-[(2-ethynylphenyl)methyl]-7-(1,2,5-...)
Show SMILES CC(C)(C)c1nc(N2CCC3(C2)N=N3)c2nnn(Cc3ccccc3C#C)c2n1
Show InChI InChI=1S/C21H22N8/c1-5-14-8-6-7-9-15(14)12-29-18-16(24-27-29)17(22-19(23-18)20(2,3)4)28-11-10-21(13-28)25-26-21/h1,6-9H,10-13H2,2-4H3
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5.60n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419269
PNG
(5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[2...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3c(cccc3C3(N=N3)C(F)(F)F)C#C)c2n1
Show InChI InChI=1S/C23H21F5N8/c1-5-13-7-6-8-15(22(32-33-22)23(26,27)28)14(13)11-36-18-16(31-34-36)17(29-19(30-18)20(2,3)4)35-10-9-21(24,25)12-35/h1,6-8H,9-12H2,2-4H3
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9n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419262
PNG
(3-[(2-Chlorophenyl)methyl]-5-[difluoro(phenyl)meth...)
Show SMILES FC(F)(c1ccccc1)c1nc(N2CCC3(C2)N=N3)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C22H17ClF2N8/c23-16-9-5-4-6-14(16)12-33-19-17(28-31-33)18(32-11-10-21(13-32)29-30-21)26-20(27-19)22(24,25)15-7-2-1-3-8-15/h1-9H,10-13H2
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9.90n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419270
PNG
((3S)-1-[5-tert-Butyl-3-[[2-ethynyl-6-[3-(trifluoro...)
Show SMILES CC(C)(C)c1nc(N2CC[C@H](O)C2)c2nnn(Cc3c(cccc3C3(N=N3)C(F)(F)F)C#C)c2n1
Show InChI InChI=1S/C23H23F3N8O/c1-5-13-7-6-8-16(22(30-31-22)23(24,25)26)15(13)12-34-19-17(29-32-34)18(33-10-9-14(35)11-33)27-20(28-19)21(2,3)4/h1,6-8,14,35H,9-12H2,2-4H3/t14-/m0/s1
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12n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419185
PNG
(5-tert-Butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)met...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(nc12)C(C)(C)C)N1CCC2(C1)N=N2
Show InChI InChI=1S/C16H20N10O/c1-9-10(21-27-20-9)7-26-13-11(19-24-26)12(17-14(18-13)15(2,3)4)25-6-5-16(8-25)22-23-16/h5-8H2,1-4H3
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16.1n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419267
PNG
(5-[Difluoro(phenyl)methyl]-3-[(2-ethynylphenyl)met...)
Show SMILES FC(F)(c1ccccc1)c1nc(N2CCC3(C2)N=N3)c2nnn(Cc3ccccc3C#C)c2n1
Show InChI InChI=1S/C24H18F2N8/c1-2-16-8-6-7-9-17(16)14-34-21-19(29-32-34)20(33-13-12-23(15-33)30-31-23)27-22(28-21)24(25,26)18-10-4-3-5-11-18/h1,3-11H,12-15H2
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19n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419268
PNG
(5-[Difluoro(phenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES FC(F)(F)C1(N=N1)c1cccc(C#C)c1Cn1nnc2c(nc(nc12)C(F)(F)c1ccccc1)N1CCC(F)(F)C1
Show InChI InChI=1S/C26H17F7N8/c1-2-15-7-6-10-18(25(37-38-25)26(31,32)33)17(15)13-41-21-19(36-39-41)20(40-12-11-23(27,28)14-40)34-22(35-21)24(29,30)16-8-4-3-5-9-16/h1,3-10H,11-14H2
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31n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419263
PNG
(5-[Difluoro(phenyl)methyl]-3-[(4-methyl-1,2,5-oxad...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(nc12)C(F)(F)c1ccccc1)N1CCC2(C1)N=N2
Show InChI InChI=1S/C19H16F2N10O/c1-11-13(26-32-25-11)9-31-16-14(24-29-31)15(30-8-7-18(10-30)27-28-18)22-17(23-16)19(20,21)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
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45.5n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419264
PNG
(5-tert-Butyl-3-({2-chloro-4-[3-(trifluoromethyl)-3...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccc(cc3Cl)C3(N=N3)C(F)(F)F)c2n1
Show InChI InChI=1S/C21H20ClF5N8/c1-18(2,3)17-28-15(34-7-6-19(23,24)10-34)14-16(29-17)35(33-30-14)9-11-4-5-12(8-13(11)22)20(31-32-20)21(25,26)27/h4-5,8H,6-7,9-10H2,1-3H3
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55.6n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419271
PNG
((3S)-1-[5-[Difluoro(phenyl)methyl]-3-[[2-ethynyl-6...)
Show SMILES O[C@H]1CCN(C1)c1nc(nc2n(Cc3c(cccc3C3(N=N3)C(F)(F)F)C#C)nnc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C26H19F5N8O/c1-2-15-7-6-10-19(25(35-36-25)26(29,30)31)18(15)14-39-22-20(34-37-39)21(38-12-11-17(40)13-38)32-23(33-22)24(27,28)16-8-4-3-5-9-16/h1,3-10,17,40H,11-14H2/t17-/m0/s1
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58n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419261
PNG
(5-tert-Butyl-3-[(2-ethynylphenyl)methyl]-7-(1,2,5-...)
Show SMILES CC(C)(C)c1nc(N2CCC3(C2)N=N3)c2nnn(Cc3ccccc3C#C)c2n1
Show InChI InChI=1S/C21H22N8/c1-5-14-8-6-7-9-15(14)12-29-18-16(24-27-29)17(22-19(23-18)20(2,3)4)28-11-10-21(13-28)25-26-21/h1,6-9H,10-13H2,2-4H3
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132n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419269
PNG
(5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[2...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3c(cccc3C3(N=N3)C(F)(F)F)C#C)c2n1
Show InChI InChI=1S/C23H21F5N8/c1-5-13-7-6-8-15(22(32-33-22)23(26,27)28)14(13)11-36-18-16(31-34-36)17(29-19(30-18)20(2,3)4)35-10-9-21(24,25)12-35/h1,6-8H,9-12H2,2-4H3
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147n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419266
PNG
(4-({5-tert-Butyl-7-[(3S)-3-hydroxypyrrolidin-1-yl]...)
Show SMILES CC(C)(C)c1nc(N2CC[C@H](O)C2)c2nnn(Cc3nonc3C(=O)NCCC3(CCC#C)N=N3)c2n1
Show InChI InChI=1S/C23H29N11O3/c1-5-6-8-23(30-31-23)9-10-24-20(36)16-15(28-37-29-16)13-34-19-17(27-32-34)18(33-11-7-14(35)12-33)25-21(26-19)22(2,3)4/h1,14,35H,6-13H2,2-4H3,(H,24,36)/t14-/m0/s1
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200n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419190
PNG
(5-tert-Butyl-3-[(2-chlorophenyl)methyl]-7-(1,2,5-t...)
Show SMILES CC(C)(C)c1nc(N2CCC3(C2)N=N3)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C19H21ClN8/c1-18(2,3)17-21-15(27-9-8-19(11-27)24-25-19)14-16(22-17)28(26-23-14)10-12-6-4-5-7-13(12)20/h4-7H,8-11H2,1-3H3
PDB

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321n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419267
PNG
(5-[Difluoro(phenyl)methyl]-3-[(2-ethynylphenyl)met...)
Show SMILES FC(F)(c1ccccc1)c1nc(N2CCC3(C2)N=N3)c2nnn(Cc3ccccc3C#C)c2n1
Show InChI InChI=1S/C24H18F2N8/c1-2-16-8-6-7-9-17(16)14-34-21-19(29-32-34)20(33-13-12-23(15-33)30-31-23)27-22(28-21)24(25,26)18-10-4-3-5-11-18/h1,3-11H,12-15H2
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465n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419260
PNG
(5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-({2...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3C3(N=N3)C(F)(F)F)c2n1
Show InChI InChI=1S/C21H21F5N8/c1-18(2,3)17-27-15(33-9-8-19(22,23)11-33)14-16(28-17)34(32-29-14)10-12-6-4-5-7-13(12)20(30-31-20)21(24,25)26/h4-7H,8-11H2,1-3H3
PDB

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488n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419262
PNG
(3-[(2-Chlorophenyl)methyl]-5-[difluoro(phenyl)meth...)
Show SMILES FC(F)(c1ccccc1)c1nc(N2CCC3(C2)N=N3)c2nnn(Cc3ccccc3Cl)c2n1
Show InChI InChI=1S/C22H17ClF2N8/c23-16-9-5-4-6-14(16)12-33-19-17(28-31-33)18(32-11-10-21(13-32)29-30-21)26-20(27-19)22(24,25)15-7-2-1-3-8-15/h1-9H,10-13H2
PDB

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799n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419188
PNG
(5-[Difluoro(phenyl)methyl]-7-(1,2,5-triazaspiro[2....)
Show SMILES FC(F)(F)c1ccccc1Cn1nnc2c(nc(nc12)C(F)(F)c1ccccc1)N1CCC2(C1)N=N2
Show InChI InChI=1S/C23H17F5N8/c24-22(25,15-7-2-1-3-8-15)20-29-18(35-11-10-21(13-35)32-33-21)17-19(30-20)36(34-31-17)12-14-6-4-5-9-16(14)23(26,27)28/h1-9H,10-13H2
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993n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419265
PNG
(4-{[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3nonc3C(=O)NCCC3(CCC#C)N=N3)c2n1
Show InChI InChI=1S/C23H27F2N11O2/c1-5-6-7-23(32-33-23)8-10-26-19(37)15-14(30-38-31-15)12-36-18-16(29-34-36)17(27-20(28-18)21(2,3)4)35-11-9-22(24,25)13-35/h1H,6-13H2,2-4H3,(H,26,37)
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1.16E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419185
PNG
(5-tert-Butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)met...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(nc12)C(C)(C)C)N1CCC2(C1)N=N2
Show InChI InChI=1S/C16H20N10O/c1-9-10(21-27-20-9)7-26-13-11(19-24-26)12(17-14(18-13)15(2,3)4)25-6-5-16(8-25)22-23-16/h5-8H2,1-4H3
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2.96E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419268
PNG
(5-[Difluoro(phenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES FC(F)(F)C1(N=N1)c1cccc(C#C)c1Cn1nnc2c(nc(nc12)C(F)(F)c1ccccc1)N1CCC(F)(F)C1
Show InChI InChI=1S/C26H17F7N8/c1-2-15-7-6-10-18(25(37-38-25)26(31,32)33)17(15)13-41-21-19(36-39-41)20(40-12-11-23(27,28)14-40)34-22(35-21)24(29,30)16-8-4-3-5-9-16/h1,3-10H,11-14H2
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3.39E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419263
PNG
(5-[Difluoro(phenyl)methyl]-3-[(4-methyl-1,2,5-oxad...)
Show SMILES Cc1nonc1Cn1nnc2c(nc(nc12)C(F)(F)c1ccccc1)N1CCC2(C1)N=N2
Show InChI InChI=1S/C19H16F2N10O/c1-11-13(26-32-25-11)9-31-16-14(24-29-31)15(30-8-7-18(10-30)27-28-18)22-17(23-16)19(20,21)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
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5.41E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419270
PNG
((3S)-1-[5-tert-Butyl-3-[[2-ethynyl-6-[3-(trifluoro...)
Show SMILES CC(C)(C)c1nc(N2CC[C@H](O)C2)c2nnn(Cc3c(cccc3C3(N=N3)C(F)(F)F)C#C)c2n1
Show InChI InChI=1S/C23H23F3N8O/c1-5-13-7-6-8-16(22(30-31-22)23(24,25)26)15(13)12-34-19-17(29-32-34)18(33-10-9-14(35)11-33)27-20(28-19)21(2,3)4/h1,6-8,14,35H,9-12H2,2-4H3/t14-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419271
PNG
((3S)-1-[5-[Difluoro(phenyl)methyl]-3-[[2-ethynyl-6...)
Show SMILES O[C@H]1CCN(C1)c1nc(nc2n(Cc3c(cccc3C3(N=N3)C(F)(F)F)C#C)nnc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C26H19F5N8O/c1-2-15-7-6-10-19(25(35-36-25)26(29,30)31)18(15)14-39-22-20(34-37-39)21(38-12-11-17(40)13-38)32-23(33-22)24(27,28)16-8-4-3-5-9-16/h1,3-10,17,40H,11-14H2/t17-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419264
PNG
(5-tert-Butyl-3-({2-chloro-4-[3-(trifluoromethyl)-3...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccc(cc3Cl)C3(N=N3)C(F)(F)F)c2n1
Show InChI InChI=1S/C21H20ClF5N8/c1-18(2,3)17-28-15(34-7-6-19(23,24)10-34)14-16(29-17)35(33-30-14)9-11-4-5-12(8-13(11)22)20(31-32-20)21(25,26)27/h4-5,8H,6-7,9-10H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419265
PNG
(4-{[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3nonc3C(=O)NCCC3(CCC#C)N=N3)c2n1
Show InChI InChI=1S/C23H27F2N11O2/c1-5-6-7-23(32-33-23)8-10-26-19(37)15-14(30-38-31-15)12-36-18-16(29-34-36)17(27-20(28-18)21(2,3)4)35-11-9-22(24,25)13-35/h1H,6-13H2,2-4H3,(H,26,37)
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>1.00E+4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419266
PNG
(4-({5-tert-Butyl-7-[(3S)-3-hydroxypyrrolidin-1-yl]...)
Show SMILES CC(C)(C)c1nc(N2CC[C@H](O)C2)c2nnn(Cc3nonc3C(=O)NCCC3(CCC#C)N=N3)c2n1
Show InChI InChI=1S/C23H29N11O3/c1-5-6-8-23(30-31-23)9-10-24-20(36)16-15(28-37-29-16)13-34-19-17(27-32-34)18(33-11-7-14(35)12-33)25-21(26-19)22(2,3)4/h1,14,35H,6-13H2,2-4H3,(H,24,36)/t14-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US10457684 (2019)


BindingDB Entry DOI: 10.7270/Q2HM5BT8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%