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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Cannabinoid receptor 2' and Ligand = 'BDBM50429824'   
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))
BDBM50429824
PNG
(CHEMBL2338188)
Show SMILES O=C(C1C2CC3CC(C2)CC1C3)N1CCc2ccccc12 |TLB:8:7:11:4.3.2,8:3:6.7.9:11,THB:2:3:6:9.10.11,2:10:6:4.8.3,1:2:6.7.9:11,(54.97,-16.45,;54.99,-18,;53.66,-18.79,;53.65,-20.32,;52.25,-20.67,;50.91,-20.18,;49.71,-21.46,;51.22,-21.04,;52.63,-21.61,;51.22,-19.45,;52.26,-18.21,;50.91,-18.69,;56.34,-18.76,;56.52,-20.29,;58.04,-20.59,;58.79,-19.24,;60.29,-18.91,;60.75,-17.44,;59.69,-16.3,;58.2,-16.64,;57.75,-18.11,)|
Show InChI InChI=1S/C19H23NO/c21-19(20-6-5-14-3-1-2-4-17(14)20)18-15-8-12-7-13(10-15)11-16(18)9-12/h1-4,12-13,15-16,18H,5-11H2
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320n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


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)
BDBM50429824
PNG
(CHEMBL2338188)
Show SMILES O=C(C1C2CC3CC(C2)CC1C3)N1CCc2ccccc12 |TLB:8:7:11:4.3.2,8:3:6.7.9:11,THB:2:3:6:9.10.11,2:10:6:4.8.3,1:2:6.7.9:11,(54.97,-16.45,;54.99,-18,;53.66,-18.79,;53.65,-20.32,;52.25,-20.67,;50.91,-20.18,;49.71,-21.46,;51.22,-21.04,;52.63,-21.61,;51.22,-19.45,;52.26,-18.21,;50.91,-18.69,;56.34,-18.76,;56.52,-20.29,;58.04,-20.59,;58.79,-19.24,;60.29,-18.91,;60.75,-17.44,;59.69,-16.3,;58.2,-16.64,;57.75,-18.11,)|
Show InChI InChI=1S/C19H23NO/c21-19(20-6-5-14-3-1-2-4-17(14)20)18-15-8-12-7-13(10-15)11-16(18)9-12/h1-4,12-13,15-16,18H,5-11H2
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2.20E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mouse CB2 receptor


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)
BDBM50429824
PNG
(CHEMBL2338188)
Show SMILES O=C(C1C2CC3CC(C2)CC1C3)N1CCc2ccccc12 |TLB:8:7:11:4.3.2,8:3:6.7.9:11,THB:2:3:6:9.10.11,2:10:6:4.8.3,1:2:6.7.9:11,(54.97,-16.45,;54.99,-18,;53.66,-18.79,;53.65,-20.32,;52.25,-20.67,;50.91,-20.18,;49.71,-21.46,;51.22,-21.04,;52.63,-21.61,;51.22,-19.45,;52.26,-18.21,;50.91,-18.69,;56.34,-18.76,;56.52,-20.29,;58.04,-20.59,;58.79,-19.24,;60.29,-18.91,;60.75,-17.44,;59.69,-16.3,;58.2,-16.64,;57.75,-18.11,)|
Show InChI InChI=1S/C19H23NO/c21-19(20-6-5-14-3-1-2-4-17(14)20)18-15-8-12-7-13(10-15)11-16(18)9-12/h1-4,12-13,15-16,18H,5-11H2
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n/an/an/an/a 20n/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Agonist activity at mouse CB2 receptor by cAMP read-out assay


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))
BDBM50429824
PNG
(CHEMBL2338188)
Show SMILES O=C(C1C2CC3CC(C2)CC1C3)N1CCc2ccccc12 |TLB:8:7:11:4.3.2,8:3:6.7.9:11,THB:2:3:6:9.10.11,2:10:6:4.8.3,1:2:6.7.9:11,(54.97,-16.45,;54.99,-18,;53.66,-18.79,;53.65,-20.32,;52.25,-20.67,;50.91,-20.18,;49.71,-21.46,;51.22,-21.04,;52.63,-21.61,;51.22,-19.45,;52.26,-18.21,;50.91,-18.69,;56.34,-18.76,;56.52,-20.29,;58.04,-20.59,;58.79,-19.24,;60.29,-18.91,;60.75,-17.44,;59.69,-16.3,;58.2,-16.64,;57.75,-18.11,)|
Show InChI InChI=1S/C19H23NO/c21-19(20-6-5-14-3-1-2-4-17(14)20)18-15-8-12-7-13(10-15)11-16(18)9-12/h1-4,12-13,15-16,18H,5-11H2
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n/an/an/an/a 160n/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human CB2 receptor by beta-arrestin recruitment assay


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))
BDBM50429824
PNG
(CHEMBL2338188)
Show SMILES O=C(C1C2CC3CC(C2)CC1C3)N1CCc2ccccc12 |TLB:8:7:11:4.3.2,8:3:6.7.9:11,THB:2:3:6:9.10.11,2:10:6:4.8.3,1:2:6.7.9:11,(54.97,-16.45,;54.99,-18,;53.66,-18.79,;53.65,-20.32,;52.25,-20.67,;50.91,-20.18,;49.71,-21.46,;51.22,-21.04,;52.63,-21.61,;51.22,-19.45,;52.26,-18.21,;50.91,-18.69,;56.34,-18.76,;56.52,-20.29,;58.04,-20.59,;58.79,-19.24,;60.29,-18.91,;60.75,-17.44,;59.69,-16.3,;58.2,-16.64,;57.75,-18.11,)|
Show InChI InChI=1S/C19H23NO/c21-19(20-6-5-14-3-1-2-4-17(14)20)18-15-8-12-7-13(10-15)11-16(18)9-12/h1-4,12-13,15-16,18H,5-11H2
PDB

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n/an/an/an/a 7n/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human CB2 receptor by cAMP read-out assay


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