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Patent code US10450321

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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419118
PNG
(5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-{[2...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3ccccc3CSC#N)nc2n1
Show InChI InChI=1S/C21H23F2N7S/c1-20(2,3)19-25-17-16(18(26-19)29-9-8-21(22,23)12-29)27-30(28-17)10-14-6-4-5-7-15(14)11-31-13-24/h4-7H,8-12H2,1-3H3
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211n/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 US10450321 (2019)


BindingDB Entry DOI: 10.7270/Q2DV1N8S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419117
PNG
(2-{[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-2...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3ccccc3F)nc2n1
Show InChI InChI=1S/C19H21F3N6/c1-18(2,3)17-23-15-14(16(24-17)27-9-8-19(21,22)11-27)25-28(26-15)10-12-6-4-5-7-13(12)20/h4-7H,8-11H2,1-3H3
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361n/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 US10450321 (2019)


BindingDB Entry DOI: 10.7270/Q2DV1N8S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419119
PNG
(2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)tr...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3c(cccc3S(F)(=O)=O)C#C)nc2n1
Show InChI InChI=1S/C21H21F3N6O2S/c1-5-13-7-6-8-15(33(24,31)32)14(13)11-30-27-16-17(28-30)25-19(20(2,3)4)26-18(16)29-10-9-21(22,23)12-29/h1,6-8H,9-12H2,2-4H3
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421n/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 US10450321 (2019)


BindingDB Entry DOI: 10.7270/Q2DV1N8S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419116
PNG
(5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(2...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3ccccc3SC#N)nc2n1
Show InChI InChI=1S/C20H21F2N7S/c1-19(2,3)18-24-16-15(17(25-18)28-9-8-20(21,22)11-28)26-29(27-16)10-13-6-4-5-7-14(13)30-12-23/h4-7H,8-11H2,1-3H3
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453n/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 US10450321 (2019)


BindingDB Entry DOI: 10.7270/Q2DV1N8S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419115
PNG
((3S)-1-(5-tert-Butyl-2-{[2-(isothiocyanatomethyl)p...)
Show SMILES CC(C)(C)c1nc(N2CC[C@H](O)C2)c2nn(Cc3ccccc3CSC#N)nc2n1
Show InChI InChI=1S/C21H25N7OS/c1-21(2,3)20-23-18-17(19(24-20)27-9-8-16(29)11-27)25-28(26-18)10-14-6-4-5-7-15(14)12-30-13-22/h4-7,16,29H,8-12H2,1-3H3/t16-/m0/s1
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529n/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 US10450321 (2019)


BindingDB Entry DOI: 10.7270/Q2DV1N8S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419114
PNG
((2-{[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3ccccc3CS(F)(=O)=O)nc2n1
Show InChI InChI=1S/C20H23F3N6O2S/c1-19(2,3)18-24-16-15(17(25-18)28-9-8-20(21,22)12-28)26-29(27-16)10-13-6-4-5-7-14(13)11-32(23,30)31/h4-7H,8-12H2,1-3H3
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637n/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 US10450321 (2019)


BindingDB Entry DOI: 10.7270/Q2DV1N8S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419113
PNG
(2-({5-tert-Butyl-7-[(3S)-3-hydroxypyrrolidin-1-yl]...)
Show SMILES CC(C)(C)c1nc(N2CC[C@H](O)C2)c2nn(Cc3ccccc3F)nc2n1
Show InChI InChI=1S/C19H23FN6O/c1-19(2,3)18-21-16-15(17(22-18)25-9-8-13(27)11-25)23-26(24-16)10-12-6-4-5-7-14(12)20/h4-7,13,27H,8-11H2,1-3H3/t13-/m0/s1
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1.17E+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 US10450321 (2019)


BindingDB Entry DOI: 10.7270/Q2DV1N8S
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419118
PNG
(5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-{[2...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3ccccc3CSC#N)nc2n1
Show InChI InChI=1S/C21H23F2N7S/c1-20(2,3)19-25-17-16(18(26-19)29-9-8-21(22,23)12-29)27-30(28-17)10-14-6-4-5-7-15(14)11-31-13-24/h4-7H,8-12H2,1-3H3
PDB

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4.88E+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 US10450321 (2019)


BindingDB Entry DOI: 10.7270/Q2DV1N8S
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419117
PNG
(2-{[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-2...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3ccccc3F)nc2n1
Show InChI InChI=1S/C19H21F3N6/c1-18(2,3)17-23-15-14(16(24-17)27-9-8-19(21,22)11-27)25-28(26-15)10-12-6-4-5-7-13(12)20/h4-7H,8-11H2,1-3H3
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>1.00E+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 US10450321 (2019)


BindingDB Entry DOI: 10.7270/Q2DV1N8S
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419113
PNG
(2-({5-tert-Butyl-7-[(3S)-3-hydroxypyrrolidin-1-yl]...)
Show SMILES CC(C)(C)c1nc(N2CC[C@H](O)C2)c2nn(Cc3ccccc3F)nc2n1
Show InChI InChI=1S/C19H23FN6O/c1-19(2,3)18-21-16-15(17(22-18)25-9-8-13(27)11-25)23-26(24-16)10-12-6-4-5-7-14(12)20/h4-7,13,27H,8-11H2,1-3H3/t13-/m0/s1
PDB

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>1.00E+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 US10450321 (2019)


BindingDB Entry DOI: 10.7270/Q2DV1N8S
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419119
PNG
(2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)tr...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3c(cccc3S(F)(=O)=O)C#C)nc2n1
Show InChI InChI=1S/C21H21F3N6O2S/c1-5-13-7-6-8-15(33(24,31)32)14(13)11-30-27-16-17(28-30)25-19(20(2,3)4)26-18(16)29-10-9-21(22,23)12-29/h1,6-8H,9-12H2,2-4H3
PDB

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>1.00E+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 US10450321 (2019)


BindingDB Entry DOI: 10.7270/Q2DV1N8S
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419116
PNG
(5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(2...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3ccccc3SC#N)nc2n1
Show InChI InChI=1S/C20H21F2N7S/c1-19(2,3)18-24-16-15(17(25-18)28-9-8-20(21,22)11-28)26-29(27-16)10-13-6-4-5-7-14(13)30-12-23/h4-7H,8-11H2,1-3H3
PDB

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>1.00E+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 US10450321 (2019)


BindingDB Entry DOI: 10.7270/Q2DV1N8S
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419114
PNG
((2-{[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3ccccc3CS(F)(=O)=O)nc2n1
Show InChI InChI=1S/C20H23F3N6O2S/c1-19(2,3)18-24-16-15(17(25-18)28-9-8-20(21,22)12-28)26-29(27-16)10-13-6-4-5-7-14(13)11-32(23,30)31/h4-7H,8-12H2,1-3H3
PDB

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>1.00E+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 US10450321 (2019)


BindingDB Entry DOI: 10.7270/Q2DV1N8S
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM419115
PNG
((3S)-1-(5-tert-Butyl-2-{[2-(isothiocyanatomethyl)p...)
Show SMILES CC(C)(C)c1nc(N2CC[C@H](O)C2)c2nn(Cc3ccccc3CSC#N)nc2n1
Show InChI InChI=1S/C21H25N7OS/c1-21(2,3)20-23-18-17(19(24-20)27-9-8-16(29)11-27)25-28(26-18)10-14-6-4-5-7-15(14)12-30-13-22/h4-7,16,29H,8-12H2,1-3H3/t16-/m0/s1
PDB

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>1.00E+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 US10450321 (2019)


BindingDB Entry DOI: 10.7270/Q2DV1N8S
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%