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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Cannabinoid receptor 2' and Ligand = 'BDBM50380886'   
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))
BDBM50380886
PNG
(CHEMBL2019082)
Show SMILES OC(=O)[C@@H](NC(=O)c1cc2CCCCCCc2n(CC2CCCCC2)c1=O)C1CCCCC1 |r|
Show InChI InChI=1S/C27H40N2O4/c30-25(28-24(27(32)33)20-13-8-4-9-14-20)22-17-21-15-7-1-2-10-16-23(21)29(26(22)31)18-19-11-5-3-6-12-19/h17,19-20,24H,1-16,18H2,(H,28,30)(H,32,33)/t24-/m0/s1
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111n/an/an/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor membrane fractions


Bioorg Med Chem Lett 22: 2898-901 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.050
BindingDB Entry DOI: 10.7270/Q2Q81F30
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50380886
PNG
(CHEMBL2019082)
Show SMILES OC(=O)[C@@H](NC(=O)c1cc2CCCCCCc2n(CC2CCCCC2)c1=O)C1CCCCC1 |r|
Show InChI InChI=1S/C27H40N2O4/c30-25(28-24(27(32)33)20-13-8-4-9-14-20)22-17-21-15-7-1-2-10-16-23(21)29(26(22)31)18-19-11-5-3-6-12-19/h17,19-20,24H,1-16,18H2,(H,28,30)(H,32,33)/t24-/m0/s1
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111n/an/an/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant CB2 receptor after 60 mins


Bioorg Med Chem Lett 22: 2803-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.072
BindingDB Entry DOI: 10.7270/Q2DB82VV
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50380886
PNG
(CHEMBL2019082)
Show SMILES OC(=O)[C@@H](NC(=O)c1cc2CCCCCCc2n(CC2CCCCC2)c1=O)C1CCCCC1 |r|
Show InChI InChI=1S/C27H40N2O4/c30-25(28-24(27(32)33)20-13-8-4-9-14-20)22-17-21-15-7-1-2-10-16-23(21)29(26(22)31)18-19-11-5-3-6-12-19/h17,19-20,24H,1-16,18H2,(H,28,30)(H,32,33)/t24-/m0/s1
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n/an/a 51n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins


Bioorg Med Chem Lett 22: 2898-901 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.050
BindingDB Entry DOI: 10.7270/Q2Q81F30
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50380886
PNG
(CHEMBL2019082)
Show SMILES OC(=O)[C@@H](NC(=O)c1cc2CCCCCCc2n(CC2CCCCC2)c1=O)C1CCCCC1 |r|
Show InChI InChI=1S/C27H40N2O4/c30-25(28-24(27(32)33)20-13-8-4-9-14-20)22-17-21-15-7-1-2-10-16-23(21)29(26(22)31)18-19-11-5-3-6-12-19/h17,19-20,24H,1-16,18H2,(H,28,30)(H,32,33)/t24-/m0/s1
PDB

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Article
PubMed
n/an/a 51n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release after 45 mins


Bioorg Med Chem Lett 22: 2803-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.072
BindingDB Entry DOI: 10.7270/Q2DB82VV
More data for this
Ligand-Target Pair