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Patent code US10457686

Compile Data Set for Download or QSAR
Found 14 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 2


(Homo sapiens (Human))
BDBM419314
PNG
(5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3c(cccc3C3(N=N3)C(F)(F)F)C#C)nc2n1
Show InChI InChI=1S/C23H21F5N8/c1-5-13-7-6-8-15(22(33-34-22)23(26,27)28)14(13)11-36-31-16-17(32-36)29-19(20(2,3)4)30-18(16)35-10-9-21(24,25)12-35/h1,6-8H,9-12H2,2-4H3
PDB

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81.4n/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 US10457686 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419315
PNG
((3S)-1-[5-tert-Butyl-2-[[2-ethynyl-6-[3-(trifluoro...)
Show SMILES CC(C)(C)c1nc(N2CC[C@H](O)C2)c2nn(Cc3c(cccc3C3(N=N3)C(F)(F)F)C#C)nc2n1
Show InChI InChI=1/C23H23F3N8O/c1-5-13-7-6-8-16(22(31-32-22)23(24,25)26)15(13)12-34-29-17-18(30-34)27-20(21(2,3)4)28-19(17)33-10-9-14(35)11-33/h1,6-8,14,35H,9-12H2,2-4H3/t14-/s2
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99.2n/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 US10457686 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419316
PNG
((3S)-1-[5-[Difluoro(phenyl)methyl]-2-[[2-ethynyl-6...)
Show SMILES O[C@H]1CCN(C1)c1nc(nc2nn(Cc3c(cccc3C3(N=N3)C(F)(F)F)C#C)nc12)C(F)(F)c1ccccc1
Show InChI InChI=1/C26H19F5N8O/c1-2-15-7-6-10-19(25(36-37-25)26(29,30)31)18(15)14-39-34-20-21(35-39)32-23(24(27,28)16-8-4-3-5-9-16)33-22(20)38-12-11-17(40)13-38/h1,3-10,17,40H,11-14H2/t17-/s2
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358n/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 US10457686 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419314
PNG
(5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3c(cccc3C3(N=N3)C(F)(F)F)C#C)nc2n1
Show InChI InChI=1S/C23H21F5N8/c1-5-13-7-6-8-15(22(33-34-22)23(26,27)28)14(13)11-36-31-16-17(32-36)29-19(20(2,3)4)30-18(16)35-10-9-21(24,25)12-35/h1,6-8H,9-12H2,2-4H3
PDB

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583n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US10457686 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419311
PNG
(4-{[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-2...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3nonc3C(=O)NCCC3(CCC#C)N=N3)nc2n1
Show InChI InChI=1S/C23H27F2N11O2/c1-5-6-7-23(33-34-23)8-10-26-19(37)15-14(31-38-32-15)12-36-29-16-17(30-36)27-20(21(2,3)4)28-18(16)35-11-9-22(24,25)13-35/h1H,6-13H2,2-4H3,(H,26,37)
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932n/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 US10457686 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419313
PNG
(5-[Difluoro(phenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES FC(F)(F)C1(N=N1)c1cccc(C#C)c1Cn1nc2nc(nc(N3CCC(F)(F)C3)c2n1)C(F)(F)c1ccccc1
Show InChI InChI=1S/C26H17F7N8/c1-2-15-7-6-10-18(25(38-39-25)26(31,32)33)17(15)13-41-36-19-20(37-41)34-22(24(29,30)16-8-4-3-5-9-16)35-21(19)40-12-11-23(27,28)14-40/h1,3-10H,11-14H2
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1.07E+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 US10457686 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419310
PNG
(5-tert-Butyl-2-({2-chloro-4-[3-(trifluoromethyl)-3...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3ccc(cc3Cl)C3(N=N3)C(F)(F)F)nc2n1
Show InChI InChI=1S/C21H20ClF5N8/c1-18(2,3)17-28-15-14(16(29-17)34-7-6-19(23,24)10-34)30-35(31-15)9-11-4-5-12(8-13(11)22)20(32-33-20)21(25,26)27/h4-5,8H,6-7,9-10H2,1-3H3
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2.34E+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 US10457686 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419312
PNG
(4-({5-tert-Butyl-7-[(3S)-3-hydroxypyrrolidin-1-yl]...)
Show SMILES CC(C)(C)c1nc(N2CC[C@H](O)C2)c2nn(Cc3nonc3C(=O)NCCC3(CCC#C)N=N3)nc2n1
Show InChI InChI=1/C23H29N11O3/c1-5-6-8-23(31-32-23)9-10-24-20(36)16-15(29-37-30-16)13-34-27-17-18(28-34)25-21(22(2,3)4)26-19(17)33-11-7-14(35)12-33/h1,14,35H,6-13H2,2-4H3,(H,24,36)/t14-/s2
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2.86E+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 US10457686 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419316
PNG
((3S)-1-[5-[Difluoro(phenyl)methyl]-2-[[2-ethynyl-6...)
Show SMILES O[C@H]1CCN(C1)c1nc(nc2nn(Cc3c(cccc3C3(N=N3)C(F)(F)F)C#C)nc12)C(F)(F)c1ccccc1
Show InChI InChI=1/C26H19F5N8O/c1-2-15-7-6-10-19(25(36-37-25)26(29,30)31)18(15)14-39-34-20-21(35-39)32-23(24(27,28)16-8-4-3-5-9-16)33-22(20)38-12-11-17(40)13-38/h1,3-10,17,40H,11-14H2/t17-/s2
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5.46E+3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US10457686 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419315
PNG
((3S)-1-[5-tert-Butyl-2-[[2-ethynyl-6-[3-(trifluoro...)
Show SMILES CC(C)(C)c1nc(N2CC[C@H](O)C2)c2nn(Cc3c(cccc3C3(N=N3)C(F)(F)F)C#C)nc2n1
Show InChI InChI=1/C23H23F3N8O/c1-5-13-7-6-8-16(22(31-32-22)23(24,25)26)15(13)12-34-29-17-18(30-34)27-20(21(2,3)4)28-19(17)33-10-9-14(35)11-33/h1,6-8,14,35H,9-12H2,2-4H3/t14-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent




US Patent US10457686 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419310
PNG
(5-tert-Butyl-2-({2-chloro-4-[3-(trifluoromethyl)-3...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3ccc(cc3Cl)C3(N=N3)C(F)(F)F)nc2n1
Show InChI InChI=1S/C21H20ClF5N8/c1-18(2,3)17-28-15-14(16(29-17)34-7-6-19(23,24)10-34)30-35(31-15)9-11-4-5-12(8-13(11)22)20(32-33-20)21(25,26)27/h4-5,8H,6-7,9-10H2,1-3H3
PDB

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



Hoffmann-La Roche Inc.

US Patent




US Patent US10457686 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419311
PNG
(4-{[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-2...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3nonc3C(=O)NCCC3(CCC#C)N=N3)nc2n1
Show InChI InChI=1S/C23H27F2N11O2/c1-5-6-7-23(33-34-23)8-10-26-19(37)15-14(31-38-32-15)12-36-29-16-17(30-36)27-20(21(2,3)4)28-18(16)35-11-9-22(24,25)13-35/h1H,6-13H2,2-4H3,(H,26,37)
PDB

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



Hoffmann-La Roche Inc.

US Patent




US Patent US10457686 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419312
PNG
(4-({5-tert-Butyl-7-[(3S)-3-hydroxypyrrolidin-1-yl]...)
Show SMILES CC(C)(C)c1nc(N2CC[C@H](O)C2)c2nn(Cc3nonc3C(=O)NCCC3(CCC#C)N=N3)nc2n1
Show InChI InChI=1/C23H29N11O3/c1-5-6-8-23(31-32-23)9-10-24-20(36)16-15(29-37-30-16)13-34-27-17-18(28-34)25-21(22(2,3)4)26-19(17)33-11-7-14(35)12-33/h1,14,35H,6-13H2,2-4H3,(H,24,36)/t14-/s2
PDB

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



Hoffmann-La Roche Inc.

US Patent




US Patent US10457686 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419313
PNG
(5-[Difluoro(phenyl)methyl]-7-(3,3-difluoropyrrolid...)
Show SMILES FC(F)(F)C1(N=N1)c1cccc(C#C)c1Cn1nc2nc(nc(N3CCC(F)(F)C3)c2n1)C(F)(F)c1ccccc1
Show InChI InChI=1S/C26H17F7N8/c1-2-15-7-6-10-18(25(38-39-25)26(31,32)33)17(15)13-41-36-19-20(37-41)34-22(24(29,30)16-8-4-3-5-9-16)35-21(19)40-12-11-23(27,28)14-40/h1,3-10H,11-14H2
PDB

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



Hoffmann-La Roche Inc.

US Patent




US Patent US10457686 (2019)

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