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Compile Data Set for Download or QSAR

Found 4712 hits with Last Name = 'grether' and Initial = 'u'   
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))
BDBM50429823
PNG
(CHEMBL2338173)
Show SMILES O=C(NC12CC3CC(CC(C3)C1)C2)c1nn(CCN2CCOCC2)c2ccccc12 |TLB:2:3:6:10.9.8,THB:4:5:8:12.3.11,4:3:6.5.10:8,11:3:6:10.9.8,11:9:6:12.4.3|
Show InChI InChI=1S/C24H32N4O2/c29-23(25-24-14-17-11-18(15-24)13-19(12-17)16-24)22-20-3-1-2-4-21(20)28(26-22)6-5-27-7-9-30-10-8-27/h1-4,17-19H,5-16H2,(H,25,29)
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0.150n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Bioorg Med Chem Lett 23: 1177-81 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.044
BindingDB Entry DOI: 10.7270/Q2M32X3H
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM603932
PNG
((+)-trans-Ethyl 2-ethyl-2-{[6-({-2-[(fluoromethoxy...)
Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@H]2C[C@@H]2COCF)n1 |r|
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0.200n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2K93CHD
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM603936
PNG
((+)-trans-2-Fluoroethyl 2-ethyl-2-{[6-{[-2-(hydrox...)
Show SMILES CCC(CC)(NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@H]2C[C@@H]2CO)n1)C(=O)OCCF |r|
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0.300n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2K93CHD
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM603935
PNG
((−)-trans-Fluoromethyl 2-ethyl-2-{[6-{[-2-(h...)
Show SMILES CCC(CC)(NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@@H]2C[C@H]2CO)n1)C(=O)OCF
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0.400n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2K93CHD
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM603926
PNG
(Ethyl 2-ethyl-2-{[6-{[(1S,2S)-2-(fluoromethyl)cycl...)
Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@H]2C[C@@H]2CF)n1 |r|
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0.5n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2K93CHD
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50601872
PNG
(CHEMBL5174733)
Show SMILES [11CH3]Oc1ccc2c(NC(=O)Nc3cccc(c3)C(F)(F)F)ccnc2c1
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0.600n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01571
BindingDB Entry DOI: 10.7270/Q25H7MBX
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50072352
PNG
(CHEMBL3409318)
Show SMILES CCOCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(OC)c12 |TLB:18:13:20:17.19.16,18:17:20:12.13.14,THB:16:15:12:18.17.19,16:17:12:20.14.15|
Show InChI InChI=1S/C25H32N2O4/c1-3-31-8-7-27-15-20(23(28)19-5-4-6-21(30-2)22(19)27)24(29)26-25-12-16-9-17(13-25)11-18(10-16)14-25/h4-6,15-18H,3,7-14H2,1-2H3,(H,26,29)
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0.700n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01571
BindingDB Entry DOI: 10.7270/Q25H7MBX
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM603938
PNG
(3-Fluoropropyl 2-ethyl-2-{[6-{[(1S,2S)-2-(hydroxym...)
Show SMILES CCC(CC)(NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@H]2C[C@@H]2CO)n1)C(=O)OCCCF |r|
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0.700n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2K93CHD
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM603927
PNG
(Ethyl 2-ethyl-2-{[6-{[(1R,2S)-2-(fluoromethyl)cycl...)
Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@@H]2C[C@@H]2CF)n1 |r|
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0.700n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2K93CHD
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM603938
PNG
(3-Fluoropropyl 2-ethyl-2-{[6-{[(1S,2S)-2-(hydroxym...)
Show SMILES CCC(CC)(NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@H]2C[C@@H]2CO)n1)C(=O)OCCCF |r|
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0.800n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2K93CHD
More data for this
Ligand-Target Pair
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 |c:39|
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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US Patent
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))
BDBM419309
PNG
(2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)tr...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3c(cccc3S(F)(=O)=O)C#C)c2n1
Show InChI InChI=1S/C21H21F3N6O2S/c1-5-13-7-6-8-15(33(24,31)32)14(13)11-30-18-16(27-28-30)17(25-19(26-18)20(2,3)4)29-10-9-21(22,23)12-29/h1,6-8H,9-12H2,2-4H3
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1n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457685 (2019)


BindingDB Entry DOI: 10.7270/Q2CV4M4D
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM603952
PNG
(3-Fluoropropyl 2-ethyl-2-{[5-(3-fluoroazetidin-1-y...)
Show SMILES CCC(CC)(NC(=O)c1ccc(N2CC(F)C2)c(OC[C@H]2C[C@@H]2CO)n1)C(=O)OCCCF |r|
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1.70n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2K93CHD
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM603947
PNG
(4-Fluorobutyl 2-ethyl-2-[[6-[[(1S,2S)-2-(hydroxyme...)
Show SMILES CCC(CC)(NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@H]2C[C@@H]2CO)n1)C(=O)OCCCCF |r|
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1.80n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2K93CHD
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50090950
PNG
(CHEMBL3582008)
Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(C2)OC)c(OCC2CC2)n1
Show InChI InChI=1S/C22H33N3O5/c1-5-22(6-2,21(27)29-7-3)24-19(26)17-10-11-18(25-12-16(13-25)28-4)20(23-17)30-14-15-8-9-15/h10-11,15-16H,5-9,12-14H2,1-4H3,(H,24,26)
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1.80n/an/an/an/an/an/an/an/a



Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes


J Med Chem 58: 4266-77 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00283
BindingDB Entry DOI: 10.7270/Q2542QBG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM603924
PNG
(Ethyl 2-ethyl-2-{[6-({(1S,2S)-2-[(fluoromethoxy)me...)
Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@H]2C[C@@H]2COCF)n1 |r|
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1.80n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2K93CHD
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM603930
PNG
(Ethyl 2-{[6-(cyclopropylmethoxy)-4-fluoro-5-(3-met...)
Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1cc(F)c(N2CC(C2)OC)c(OCC2CC2)n1
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2.5n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2K93CHD
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50090950
PNG
(CHEMBL3582008)
Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(C2)OC)c(OCC2CC2)n1
Show InChI InChI=1S/C22H33N3O5/c1-5-22(6-2,21(27)29-7-3)24-19(26)17-10-11-18(25-12-16(13-25)28-4)20(23-17)30-14-15-8-9-15/h10-11,15-16H,5-9,12-14H2,1-4H3,(H,24,26)
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2.5n/an/an/an/an/an/an/an/a



Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membranes


J Med Chem 58: 4266-77 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00283
BindingDB Entry DOI: 10.7270/Q2542QBG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50090950
PNG
(CHEMBL3582008)
Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(C2)OC)c(OCC2CC2)n1
Show InChI InChI=1S/C22H33N3O5/c1-5-22(6-2,21(27)29-7-3)24-19(26)17-10-11-18(25-12-16(13-25)28-4)20(23-17)30-14-15-8-9-15/h10-11,15-16H,5-9,12-14H2,1-4H3,(H,24,26)
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2.5n/an/an/an/an/an/an/an/a



Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membranes


J Med Chem 58: 4266-77 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00283
BindingDB Entry DOI: 10.7270/Q2542QBG
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50601864
PNG
(CHEMBL5171821)
Show SMILES [18F]c1ccc(CN\C(Nc2cccc3ncccc23)=N\C#N)cc1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01571
BindingDB Entry DOI: 10.7270/Q25H7MBX
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50601855
PNG
(CHEMBL5189391)
Show SMILES COCC1CN(c2noc3cc(OCCCC(F)(F)F)ccc23)[11C](=O)O1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01571
BindingDB Entry DOI: 10.7270/Q25H7MBX
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50601854
PNG
(CHEMBL4117628)
Show SMILES COC(=O)c1c(NC(=O)C23CC4CC(CC(O)(C4)C2)C3)sc2CCCCc12 |TLB:16:15:12:19.9.10,7:9:12:17.14.15,THB:14:13:10:17.15.18,14:15:12.13.19:10,18:15:12:19.9.10,18:9:12:17.14.15|
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3.30n/an/an/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01571
BindingDB Entry DOI: 10.7270/Q25H7MBX
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 |c:13|
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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US Patent
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))
BDBM603925
PNG
(Ethyl 2-ethyl-2-{[6-({(1S,2S)-2-[(2-fluoroethoxy)m...)
Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@H]2C[C@@H]2COCCF)n1 |r|
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3.70n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2K93CHD
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50234418
PNG
((2,3-Dichloro-phenyl)-[5-methoxy-2-methyl-3-(2-mor...)
Show SMILES COc1ccc2n(C(=O)c3cccc(Cl)c3Cl)c(C)c(CCN3CCOCC3)c2c1
Show InChI InChI=1S/C23H24Cl2N2O3/c1-15-17(8-9-26-10-12-30-13-11-26)19-14-16(29-2)6-7-21(19)27(15)23(28)18-4-3-5-20(24)22(18)25/h3-7,14H,8-13H2,1-2H3
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3.90n/an/an/an/an/an/an/an/a



Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


J Med Chem 58: 4266-77 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00283
BindingDB Entry DOI: 10.7270/Q2542QBG
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 |c:28|
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))
BDBM50506752
PNG
(CHEMBL4441693)
Show SMILES CCCc1c(C)sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1C(=O)OC |TLB:9:11:14.13.18:16,THB:9:11:14:18.17.16,12:13:16:20.11.19,12:11:14.13.18:16,19:11:14:18.17.16,19:17:14:20.12.11|
Show InChI InChI=1S/C21H29NO3S/c1-4-5-16-12(2)26-18(17(16)19(23)25-3)22-20(24)21-9-13-6-14(10-21)8-15(7-13)11-21/h13-15H,4-11H2,1-3H3,(H,22,24)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01571
BindingDB Entry DOI: 10.7270/Q25H7MBX
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM603928
PNG
(Ethyl 2-ethyl-2-{[6-({(1R,2S)-2-[(fluoromethoxy)me...)
Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@@H]2C[C@@H]2COCF)n1 |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2K93CHD
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50397745
PNG
(CHEMBL2177161)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C21H23N7O3S/c1-27-9-11-28(12-10-27)32(30,31)17-6-4-15(5-7-17)18-14-24-20(22)19(26-18)21(29)25-16-3-2-8-23-13-16/h2-8,13-14H,9-12H2,1H3,(H2,22,24)(H,25,29)
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4.90n/an/an/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01571
BindingDB Entry DOI: 10.7270/Q25H7MBX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419306
PNG
(3-[2-[2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CCSSCC(O)CO)c2n1
Show InChI InChI=1S/C24H32F2N6O2S2/c1-23(2,3)22-27-20(31-10-9-24(25,26)15-31)19-21(28-22)32(30-29-19)12-17-7-5-4-6-16(17)8-11-35-36-14-18(34)13-33/h4-7,18,33-34H,8-15H2,1-3H3
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5n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457685 (2019)


BindingDB Entry DOI: 10.7270/Q2CV4M4D
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 |c:13|
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))
BDBM419278
PNG
(2-{[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3S(F)(=O)=O)c2n1
Show InChI InChI=1S/C19H21F3N6O2S/c1-18(2,3)17-23-15(27-9-8-19(20,21)11-27)14-16(24-17)28(26-25-14)10-12-6-4-5-7-13(12)31(22,29)30/h4-7H,8-11H2,1-3H3
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6n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457685 (2019)


BindingDB Entry DOI: 10.7270/Q2CV4M4D
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419300
PNG
(2-[2-[2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CCSSCCO)c2n1
Show InChI InChI=1S/C23H30F2N6OS2/c1-22(2,3)21-26-19(30-10-9-23(24,25)15-30)18-20(27-21)31(29-28-18)14-17-7-5-4-6-16(17)8-12-33-34-13-11-32/h4-7,32H,8-15H2,1-3H3
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6n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457685 (2019)


BindingDB Entry DOI: 10.7270/Q2CV4M4D
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50429823
PNG
(CHEMBL2338173)
Show SMILES O=C(NC12CC3CC(CC(C3)C1)C2)c1nn(CCN2CCOCC2)c2ccccc12 |TLB:2:3:6:10.9.8,THB:4:5:8:12.3.11,4:3:6.5.10:8,11:3:6:10.9.8,11:9:6:12.4.3|
Show InChI InChI=1S/C24H32N4O2/c29-23(25-24-14-17-11-18(15-24)13-19(12-17)16-24)22-20-3-1-2-4-21(20)28(26-22)6-5-27-7-9-30-10-8-27/h1-4,17-19H,5-16H2,(H,25,29)
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6.80n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor (unknown origin)


Bioorg Med Chem Lett 23: 1177-81 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.044
BindingDB Entry DOI: 10.7270/Q2M32X3H
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50090922
PNG
(CHEMBL3582012)
Show SMILES CCC(CC)(NC(=O)c1ccc(N2CC(C2)OC)c(OCC2CC2)n1)C(=O)N1CC(F)C1
Show InChI InChI=1S/C23H33FN4O4/c1-4-23(5-2,22(30)28-10-16(24)11-28)26-20(29)18-8-9-19(27-12-17(13-27)31-3)21(25-18)32-14-15-6-7-15/h8-9,15-17H,4-7,10-14H2,1-3H3,(H,26,29)
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6.90n/an/an/an/an/an/an/an/a



Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes


J Med Chem 58: 4266-77 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00283
BindingDB Entry DOI: 10.7270/Q2542QBG
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50601865
PNG
(CHEMBL5180946)
Show SMILES CCOc1cc2ccc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN([11CH3])CC1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01571
BindingDB Entry DOI: 10.7270/Q25H7MBX
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM603933
PNG
((−)-trans-Ethyl 2-ethyl-2-{[6-({-2-[(fluorom...)
Show SMILES CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@@H]2C[C@H]2COCF)n1 |r|
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8.20n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2K93CHD
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8296
PNG
(3-(2,4-dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2ccc(Cl)cc2Cl)c2ccccc12 |t:4|
Show InChI InChI=1S/C19H12Cl2N2O2/c1-23-9-13(11-4-2-3-5-15(11)23)17-16(18(24)22-19(17)25)12-7-6-10(20)8-14(12)21/h2-9H,1H3,(H,22,24,25)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01571
BindingDB Entry DOI: 10.7270/Q25H7MBX
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 |c:28|
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))
BDBM419296
PNG
(2-[[2-[[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-y...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CSSCCO)c2n1
Show InChI InChI=1S/C22H28F2N6OS2/c1-21(2,3)20-25-18(29-9-8-22(23,24)14-29)17-19(26-20)30(28-27-17)12-15-6-4-5-7-16(15)13-33-32-11-10-31/h4-7,31H,8-14H2,1-3H3
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9n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457685 (2019)


BindingDB Entry DOI: 10.7270/Q2CV4M4D
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50312837
PNG
(CHEMBL1081610 | [11C]8-butoxy-N-cyclohexyl-7-metho...)
Show SMILES CCCCOc1c(OC)ccc2cc(C(=O)NC3CCCCC3)c(=O)[nH]c12
Show InChI InChI=1S/C21H28N2O4/c1-3-4-12-27-19-17(26-2)11-10-14-13-16(21(25)23-18(14)19)20(24)22-15-8-6-5-7-9-15/h10-11,13,15H,3-9,12H2,1-2H3,(H,22,24)(H,23,25)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01571
BindingDB Entry DOI: 10.7270/Q25H7MBX
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM603934
PNG
((−)-trans-Fluoromethyl 2-ethyl-2-{[6-{[(1R,2...)
Show SMILES CCC(CC)(NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@@H]2C[C@H]2CO)n1)C(=O)OCF |r|
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9.70n/an/an/an/an/an/an/an/a


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Citation and Details

BindingDB Entry DOI: 10.7270/Q2K93CHD
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 |c:19|
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))
BDBM603951
PNG
(3-Fluoropropyl 2-ethyl-2-{[5-(3-fluoroazetidin-1-y...)
Show SMILES CCC(CC)(NC(=O)c1ccc(N2CC(F)C2)c(OC[C@@H]2C[C@H]2CO)n1)C(=O)OCCCF |r|
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10.9n/an/an/an/an/an/an/an/a


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Citation and Details

BindingDB Entry DOI: 10.7270/Q2K93CHD
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM419273
PNG
((2-{[5-tert-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-...)
Show SMILES CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3CS(F)(=O)=O)c2n1
Show InChI InChI=1S/C20H23F3N6O2S/c1-19(2,3)18-24-16(28-9-8-20(21,22)12-28)15-17(25-18)29(27-26-15)10-13-6-4-5-7-14(13)11-32(23,30)31/h4-7H,8-12H2,1-3H3
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11n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10457685 (2019)


BindingDB Entry DOI: 10.7270/Q2CV4M4D
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM603937
PNG
((−)-trans-2-Fluoroethyl 2-ethyl-2-{[6-{[-2-(...)
Show SMILES CCC(CC)(NC(=O)c1ccc(N2CC(C2)OC)c(OC[C@@H]2C[C@H]2CO)n1)C(=O)OCCF |r|
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11.4n/an/an/an/an/an/an/an/a


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Citation and Details

BindingDB Entry DOI: 10.7270/Q2K93CHD
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM603953
PNG
((Rac)-trans-3-fluoropropyl 2-ethyl-2-[[6-[[-2-(hyd...)
Show SMILES CCC(CC)(NC(=O)c1ccc(N2CC(C2)OS(=O)(=O)c2ccc(C)cc2)c(OC[C@H]2C[C@@H]2CO)n1)C(=O)OCCCF |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2K93CHD
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50090956
PNG
(CHEMBL3582027)
Show SMILES CCOCCOCC(C)(C)c1cc(NC(=O)c2ccc(C3CCCC3)c(OCC3CC3)n2)on1
Show InChI InChI=1S/C26H37N3O5/c1-4-31-13-14-32-17-26(2,3)22-15-23(34-29-22)28-24(30)21-12-11-20(19-7-5-6-8-19)25(27-21)33-16-18-9-10-18/h11-12,15,18-19H,4-10,13-14,16-17H2,1-3H3,(H,28,30)
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12n/an/an/an/an/an/an/an/a



Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes


J Med Chem 58: 4266-77 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00283
BindingDB Entry DOI: 10.7270/Q2542QBG
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 |r,c:27|
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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US Patent
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


(MOUSE)
BDBM50090955
PNG
(CHEMBL3582026)
Show SMILES COCCOCC(C)(C)c1cc(NC(=O)c2ccc(C3CCCC3)c(OCC3CC3)n2)on1
Show InChI InChI=1S/C25H35N3O5/c1-25(2,16-31-13-12-30-3)21-14-22(33-28-21)27-23(29)20-11-10-19(18-6-4-5-7-18)24(26-20)32-15-17-8-9-17/h10-11,14,17-18H,4-9,12-13,15-16H2,1-3H3,(H,27,29)
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13n/an/an/an/an/an/an/an/a



Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes


J Med Chem 58: 4266-77 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00283
BindingDB Entry DOI: 10.7270/Q2542QBG
More data for this
Ligand-Target Pair
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