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Compile Data Set for Download or QSAR

Found 930 hits with Last Name = 'gertsch' and Initial = 'j'   
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))
BDBM50180036
PNG
((6aR,10aR)-3-(1,1-dimethylbutyl)-6a,7,10,10a-tetra...)
Show SMILES CCCC(C)(C)c1ccc2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:13|
Show InChI InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1
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0.0230n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor


J Med Chem 52: 369-78 (2009)


Article DOI: 10.1021/jm801044g
BindingDB Entry DOI: 10.7270/Q2VQ33M2
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting


Eur J Med Chem 85: 77-86 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.062
BindingDB Entry DOI: 10.7270/Q2NS0WKT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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0.450 -54.2n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
BindingDB Entry DOI: 10.7270/Q2T15295
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
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0.490n/an/an/an/an/an/an/an/a



University of Bern



Assay Description
Binding assay with hCB1 and hCB2 receptors.


Chem Biol 18: 1053-64 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.012
BindingDB Entry DOI: 10.7270/Q27W69PQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
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0.520n/an/an/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in CHO-K1 cells by liquid scintillation counting


Eur J Med Chem 85: 77-86 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.062
BindingDB Entry DOI: 10.7270/Q2NS0WKT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50180036
PNG
((6aR,10aR)-3-(1,1-dimethylbutyl)-6a,7,10,10a-tetra...)
Show SMILES CCCC(C)(C)c1ccc2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:13|
Show InChI InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1
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0.797n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor


J Med Chem 52: 369-78 (2009)


Article DOI: 10.1021/jm801044g
BindingDB Entry DOI: 10.7270/Q2VQ33M2
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50228072
PNG
(1,9-dihydroxy-3-(1',1'-dimethylheptyl)-6H-benzo[c]...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(O)cc21
Show InChI InChI=1S/C22H26O4/c1-4-5-6-7-10-22(2,3)14-11-18(24)20-17-13-15(23)8-9-16(17)21(25)26-19(20)12-14/h8-9,11-13,23-24H,4-7,10H2,1-3H3
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0.820n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor


J Med Chem 52: 369-78 (2009)


Article DOI: 10.1021/jm801044g
BindingDB Entry DOI: 10.7270/Q2VQ33M2
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
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0.830n/an/an/an/an/an/an/an/a



University of Bern



Assay Description
Binding assay with hCB1 and hCB2 receptors.


Chem Biol 18: 1053-64 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.012
BindingDB Entry DOI: 10.7270/Q27W69PQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
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0.890n/an/an/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting


Eur J Med Chem 85: 77-86 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.062
BindingDB Entry DOI: 10.7270/Q2NS0WKT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50265650
PNG
(2-(N-(2,5-dimethoxyphenyl)-4-methylphenylsulfonami...)
Show SMILES COc1ccc(OC)c(c1)N(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C23H25N3O5S/c1-17-4-7-20(8-5-17)32(28,29)26(21-14-19(30-2)6-9-22(21)31-3)16-23(27)25-15-18-10-12-24-13-11-18/h4-14H,15-16H2,1-3H3,(H,25,27)
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1.35n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor


J Med Chem 52: 369-78 (2009)


Article DOI: 10.1021/jm801044g
BindingDB Entry DOI: 10.7270/Q2VQ33M2
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50605682
PNG
(CHEMBL5176915)
Show SMILES Oc1ccc(F)c(c1)C(=O)N1CCC(Cc2cccc(Oc3cc(ccn3)C(F)(F)F)c2)CC1
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1.40n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01806
BindingDB Entry DOI: 10.7270/Q2Q81J4P
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50556532
PNG
(CHEMBL4753891)
Show SMILES Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
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1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP55940 from recombinant human CB2R expressed in CHO cell membranes incubated for 90 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112858
BindingDB Entry DOI: 10.7270/Q2SQ943D
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50556542
PNG
(CHEMBL4780771)
Show SMILES Cc1nc(OCc2ccc(F)cc2)c(cc1Br)C(=O)NC1CCCCCC1
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1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP55940 from recombinant human CB2R expressed in CHO cell membranes incubated for 90 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112858
BindingDB Entry DOI: 10.7270/Q2SQ943D
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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1.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP55940 from recombinant human CB2R expressed in CHO cell membranes incubated for 90 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112858
BindingDB Entry DOI: 10.7270/Q2SQ943D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes after 90 mins


Eur J Med Chem 154: 155-171 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.019
BindingDB Entry DOI: 10.7270/Q24F1T87
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50265648
PNG
(8-hexyl-3,5,5-trimethyl-2,3,4,5-tetrahydro-1H-chro...)
Show SMILES CCCCCCc1cc(O)c2C3=C(CN(C)CC3)C(C)(C)Oc2c1 |t:11|
Show InChI InChI=1S/C21H31NO2/c1-5-6-7-8-9-15-12-18(23)20-16-10-11-22(4)14-17(16)21(2,3)24-19(20)13-15/h12-13,23H,5-11,14H2,1-4H3
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1.78n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor


J Med Chem 52: 369-78 (2009)


Article DOI: 10.1021/jm801044g
BindingDB Entry DOI: 10.7270/Q2VQ33M2
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50265687
PNG
(CHEMBL496781 | N-(2-ethylphenyl)-2-(5-(2-methoxyph...)
Show SMILES CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccccc1
Show InChI InChI=1S/C25H24N4O2S/c1-3-18-11-7-9-15-21(18)26-23(30)17-32-25-28-27-24(20-14-8-10-16-22(20)31-2)29(25)19-12-5-4-6-13-19/h4-16H,3,17H2,1-2H3,(H,26,30)
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2.10n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor


J Med Chem 52: 369-78 (2009)


Article DOI: 10.1021/jm801044g
BindingDB Entry DOI: 10.7270/Q2VQ33M2
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50180022
PNG
(5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...)
Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)NC2C3(C)CCC(C3)C2(C)C)cc1 |THB:21:22:26.25:28|
Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)
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2.10n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr


J Med Chem 55: 9973-87 (2012)


Article DOI: 10.1021/jm301212u
BindingDB Entry DOI: 10.7270/Q22808R5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50408224
PNG
(CHEMBL4164954)
Show SMILES Cc1c(Br)cn(Cc2ccc(F)cc2)c(=O)c1C(=O)NC1CCCCCC1
Show InChI InChI=1S/C21H24BrFN2O2/c1-14-18(22)13-25(12-15-8-10-16(23)11-9-15)21(27)19(14)20(26)24-17-6-4-2-3-5-7-17/h8-11,13,17H,2-7,12H2,1H3,(H,24,26)
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2.30n/an/an/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes after 90 mins


Eur J Med Chem 154: 155-171 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.019
BindingDB Entry DOI: 10.7270/Q24F1T87
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes after 90 mins


Eur J Med Chem 154: 155-171 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.019
BindingDB Entry DOI: 10.7270/Q24F1T87
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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2.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP55940 from recombinant human CB1R expressed in CHO cell membranes incubated for 90 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112858
BindingDB Entry DOI: 10.7270/Q2SQ943D
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in CHO-K1 cells by liquid scintillation counting


Eur J Med Chem 85: 77-86 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.062
BindingDB Entry DOI: 10.7270/Q2NS0WKT
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50556532
PNG
(CHEMBL4753891)
Show SMILES Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
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2.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP55940 from recombinant human CB1R expressed in CHO cell membranes incubated for 90 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112858
BindingDB Entry DOI: 10.7270/Q2SQ943D
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50180036
PNG
((6aR,10aR)-3-(1,1-dimethylbutyl)-6a,7,10,10a-tetra...)
Show SMILES CCCC(C)(C)c1ccc2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:13|
Show InChI InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1
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3.40n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor


J Med Chem 52: 369-78 (2009)


Article DOI: 10.1021/jm801044g
BindingDB Entry DOI: 10.7270/Q2VQ33M2
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50408224
PNG
(CHEMBL4164954)
Show SMILES Cc1c(Br)cn(Cc2ccc(F)cc2)c(=O)c1C(=O)NC1CCCCCC1
Show InChI InChI=1S/C21H24BrFN2O2/c1-14-18(22)13-25(12-15-8-10-16(23)11-9-15)21(27)19(14)20(26)24-17-6-4-2-3-5-7-17/h8-11,13,17H,2-7,12H2,1H3,(H,24,26)
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3.5n/an/an/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes after 90 mins


Eur J Med Chem 154: 155-171 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.019
BindingDB Entry DOI: 10.7270/Q24F1T87
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50556533
PNG
(CHEMBL4781952)
Show SMILES Cc1c(Cl)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
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3.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP55940 from recombinant human CB1R expressed in CHO cell membranes incubated for 90 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112858
BindingDB Entry DOI: 10.7270/Q2SQ943D
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50556533
PNG
(CHEMBL4781952)
Show SMILES Cc1c(Cl)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
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4.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP55940 from recombinant human CB2R expressed in CHO cell membranes incubated for 90 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112858
BindingDB Entry DOI: 10.7270/Q2SQ943D
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50556531
PNG
(CHEMBL4779298)
Show SMILES Cc1ccc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
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4.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP55940 from recombinant human CB2R expressed in CHO cell membranes incubated for 90 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112858
BindingDB Entry DOI: 10.7270/Q2SQ943D
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50556534
PNG
(CHEMBL4760014)
Show SMILES Cc1c(F)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
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4.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP55940 from recombinant human CB1R expressed in CHO cell membranes incubated for 90 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112858
BindingDB Entry DOI: 10.7270/Q2SQ943D
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50055571
PNG
(CHEMBL3329945)
Show SMILES CCCCCc1cc(O)c2C3=C(CC[C@H](C)C3)C(C)(C)Oc2c1 |r,t:10|
Show InChI InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h12-14,22H,5-11H2,1-4H3/t14-/m0/s1
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5n/an/an/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in CHO-K1 cells by liquid scintillation counting


Eur J Med Chem 85: 77-86 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.062
BindingDB Entry DOI: 10.7270/Q2NS0WKT
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50157304
PNG
(3',5-di-2-propenyl-1,1'-biphenyl-2,4'-diol | 3',5-...)
Show SMILES Oc1ccc(cc1CC=C)-c1cc(CC=C)ccc1O
Show InChI InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
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5.60n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs


Eur J Med Chem 116: 252-266 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.072
BindingDB Entry DOI: 10.7270/Q2DJ5HHP
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50556534
PNG
(CHEMBL4760014)
Show SMILES Cc1c(F)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
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5.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP55940 from recombinant human CB2R expressed in CHO cell membranes incubated for 90 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112858
BindingDB Entry DOI: 10.7270/Q2SQ943D
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50556535
PNG
(CHEMBL4782654)
Show SMILES Cc1c(cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1)-c1ccccc1
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5.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP55940 from recombinant human CB2R expressed in CHO cell membranes incubated for 90 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112858
BindingDB Entry DOI: 10.7270/Q2SQ943D
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50408220
PNG
(CHEMBL4175577)
Show SMILES Cc1ccn(Cc2ccc(F)cc2)c(=O)c1C(=O)NC1CCCCCC1
Show InChI InChI=1S/C21H25FN2O2/c1-15-12-13-24(14-16-8-10-17(22)11-9-16)21(26)19(15)20(25)23-18-6-4-2-3-5-7-18/h8-13,18H,2-7,14H2,1H3,(H,23,25)
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5.90n/an/an/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes after 90 mins


Eur J Med Chem 154: 155-171 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.019
BindingDB Entry DOI: 10.7270/Q24F1T87
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50265747
PNG
((4-methylnaphthalen-1-yl)(1-propyl-1H-indol-3-yl)m...)
Show SMILES CCCn1cc(C(=O)c2ccc(C)c3ccccc23)c2ccccc12
Show InChI InChI=1S/C23H21NO/c1-3-14-24-15-21(19-10-6-7-11-22(19)24)23(25)20-13-12-16(2)17-8-4-5-9-18(17)20/h4-13,15H,3,14H2,1-2H3
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6.10n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor


J Med Chem 52: 369-78 (2009)


Article DOI: 10.1021/jm801044g
BindingDB Entry DOI: 10.7270/Q2VQ33M2
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50157304
PNG
(3',5-di-2-propenyl-1,1'-biphenyl-2,4'-diol | 3',5-...)
Show SMILES Oc1ccc(cc1CC=C)-c1cc(CC=C)ccc1O
Show InChI InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
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6.5n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs


Eur J Med Chem 116: 252-266 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.072
BindingDB Entry DOI: 10.7270/Q2DJ5HHP
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50408226
PNG
(CHEMBL4167303)
Show SMILES Cc1c(cn(Cc2ccc(F)cc2)c(=O)c1C(=O)NC1CCCCCC1)-c1ccccc1
Show InChI InChI=1S/C27H29FN2O2/c1-19-24(21-9-5-4-6-10-21)18-30(17-20-13-15-22(28)16-14-20)27(32)25(19)26(31)29-23-11-7-2-3-8-12-23/h4-6,9-10,13-16,18,23H,2-3,7-8,11-12,17H2,1H3,(H,29,31)
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6.90n/an/an/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes after 90 mins


Eur J Med Chem 154: 155-171 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.019
BindingDB Entry DOI: 10.7270/Q24F1T87
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50265647
PNG
((3-methoxynaphthalen-2-yl)(1-pentyl-1H-indol-3-yl)...)
Show SMILES CCCCCn1cc(C(=O)c2cc3ccccc3cc2OC)c2ccccc12
Show InChI InChI=1S/C25H25NO2/c1-3-4-9-14-26-17-22(20-12-7-8-13-23(20)26)25(27)21-15-18-10-5-6-11-19(18)16-24(21)28-2/h5-8,10-13,15-17H,3-4,9,14H2,1-2H3
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7.20n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor


J Med Chem 52: 369-78 (2009)


Article DOI: 10.1021/jm801044g
BindingDB Entry DOI: 10.7270/Q2VQ33M2
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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7.5 -47.2n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
BindingDB Entry DOI: 10.7270/Q2T15295
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50222797
PNG
((2-cyclopentyl-4-(methylsulfonyl)-1,2,3,4-tetrahyd...)
Show SMILES CC1CCN(CC1)C(=O)c1ccc2n(c3CN(Cc3c2c1)C1CCCC1)S(C)(=O)=O
Show InChI InChI=1S/C23H31N3O3S/c1-16-9-11-24(12-10-16)23(27)17-7-8-21-19(13-17)20-14-25(18-5-3-4-6-18)15-22(20)26(21)30(2,28)29/h7-8,13,16,18H,3-6,9-12,14-15H2,1-2H3
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7.90n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor


J Med Chem 52: 369-78 (2009)


Article DOI: 10.1021/jm801044g
BindingDB Entry DOI: 10.7270/Q2VQ33M2
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50408215
PNG
(CHEMBL4175177)
Show SMILES COc1ccc(cc1)-c1cn(Cc2ccc(F)cc2)c(=O)c(C(=O)NC2CCCCCC2)c1C
Show InChI InChI=1S/C28H31FN2O3/c1-19-25(21-11-15-24(34-2)16-12-21)18-31(17-20-9-13-22(29)14-10-20)28(33)26(19)27(32)30-23-7-5-3-4-6-8-23/h9-16,18,23H,3-8,17H2,1-2H3,(H,30,32)
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7.90n/an/an/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes after 90 mins


Eur J Med Chem 154: 155-171 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.019
BindingDB Entry DOI: 10.7270/Q24F1T87
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50556536
PNG
(CHEMBL4781965)
Show SMILES COc1ccc(cc1)-c1cc(C(=O)NC2CCCCCC2)c(=O)n(Cc2ccc(F)cc2)c1C
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9.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP55940 from recombinant human CB1R expressed in CHO cell membranes incubated for 90 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112858
BindingDB Entry DOI: 10.7270/Q2SQ943D
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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10.6n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr


J Med Chem 55: 9973-87 (2012)


Article DOI: 10.1021/jm301212u
BindingDB Entry DOI: 10.7270/Q22808R5
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50562160
PNG
(CHEMBL4757403)
Show SMILES Oc1cc(C(=O)N2CCC(CC2)C(=O)c2ccc(Sc3ccccc3)cc2)c(F)cc1F
PDB
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11n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant MAGL using varying concentration of 4-nitrophenylacetate as substrate incubated for 30 mins by microplate...


Bioorg Med Chem Lett 13: 1119-23 (2003)


Article DOI: 10.1016/j.ejmech.2020.112857
BindingDB Entry DOI: 10.7270/Q2D21X0K
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50222793
PNG
((4-(ethylsulfonyl)-2-propyl-1,2,3,4-tetrahydropyrr...)
Show SMILES CCCN1Cc2c(C1)c1cc(ccc1n2S(=O)(=O)CC)C(=O)N1CCC(C)CC1
Show InChI InChI=1S/C22H31N3O3S/c1-4-10-23-14-19-18-13-17(22(26)24-11-8-16(3)9-12-24)6-7-20(18)25(21(19)15-23)29(27,28)5-2/h6-7,13,16H,4-5,8-12,14-15H2,1-3H3
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11.1n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor


J Med Chem 52: 369-78 (2009)


Article DOI: 10.1021/jm801044g
BindingDB Entry DOI: 10.7270/Q2VQ33M2
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50408220
PNG
(CHEMBL4175577)
Show SMILES Cc1ccn(Cc2ccc(F)cc2)c(=O)c1C(=O)NC1CCCCCC1
Show InChI InChI=1S/C21H25FN2O2/c1-15-12-13-24(14-16-8-10-17(22)11-9-16)21(26)19(15)20(25)23-18-6-4-2-3-5-7-18/h8-13,18H,2-7,14H2,1H3,(H,23,25)
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12n/an/an/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes after 90 mins


Eur J Med Chem 154: 155-171 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.019
BindingDB Entry DOI: 10.7270/Q24F1T87
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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12n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor


J Med Chem 52: 369-78 (2009)


Article DOI: 10.1021/jm801044g
BindingDB Entry DOI: 10.7270/Q2VQ33M2
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50180036
PNG
((6aR,10aR)-3-(1,1-dimethylbutyl)-6a,7,10,10a-tetra...)
Show SMILES CCCC(C)(C)c1ccc2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:13|
Show InChI InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1
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13 -45.8n/an/an/an/an/a7.430



University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.



Assay Description
In this assay, 18 ug of crude membrane expressing hCB1 or hCB2 receptors were re-suspended in 300 uL of binding buffer containing 50 mM Tris-HCl, 2.5...


ACS Chem Biol 9: 1499-507 (2014)


Article DOI: 10.1021/cb500177c
BindingDB Entry DOI: 10.7270/Q2T15295
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50240608
PNG
(2-(1-(2,3-dichlorobenzoyl)-5-methoxy-2-methyl-1H-i...)
Show SMILES COc1ccc2n(C(=O)c3cccc(Cl)c3Cl)c(C)c(CC(=O)N3CCOCC3)c2c1
Show InChI InChI=1S/C23H22Cl2N2O4/c1-14-17(13-21(28)26-8-10-31-11-9-26)18-12-15(30-2)6-7-20(18)27(14)23(29)16-4-3-5-19(24)22(16)25/h3-7,12H,8-11,13H2,1-2H3
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14n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor


J Med Chem 52: 369-78 (2009)


Article DOI: 10.1021/jm801044g
BindingDB Entry DOI: 10.7270/Q2VQ33M2
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21283
PNG
(3-[(2-iodo-5-nitrophenyl)carbonyl]-1-[(1-methylpip...)
Show SMILES CN1CCCCC1Cn1cc(C(=O)c2cc(ccc2I)[N+]([O-])=O)c2ccccc12
Show InChI InChI=1S/C22H22IN3O3/c1-24-11-5-4-6-16(24)13-25-14-19(17-7-2-3-8-21(17)25)22(27)18-12-15(26(28)29)9-10-20(18)23/h2-3,7-10,12,14,16H,4-6,11,13H2,1H3
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15.1n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor


J Med Chem 52: 369-78 (2009)


Article DOI: 10.1021/jm801044g
BindingDB Entry DOI: 10.7270/Q2VQ33M2
More data for this
Ligand-Target Pair
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