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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cannabinoid receptor 2' and Ligand = 'BDBM50243717'   
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))
BDBM50243717
PNG
(3-[1-(4-Cyano-phenyl)-1-methyl-ethyl]-6,6,9-trimet...)
Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)c1ccc(cc1)C#N |r,t:1|
Show InChI InChI=1S/C26H29NO2/c1-16-6-11-21-20(12-16)24-22(28)13-19(14-23(24)29-26(21,4)5)25(2,3)18-9-7-17(15-27)8-10-18/h6-10,13-14,20-21,28H,11-12H2,1-5H3/t20-,21-/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
2.53n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Bioorg Med Chem 17: 2598-606 (2009)


Article DOI: 10.1016/j.bmc.2008.11.059
BindingDB Entry DOI: 10.7270/Q2DJ5FHV
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50243717
PNG
(3-[1-(4-Cyano-phenyl)-1-methyl-ethyl]-6,6,9-trimet...)
Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)c1ccc(cc1)C#N |r,t:1|
Show InChI InChI=1S/C26H29NO2/c1-16-6-11-21-20(12-16)24-22(28)13-19(14-23(24)29-26(21,4)5)25(2,3)18-9-7-17(15-27)8-10-18/h6-10,13-14,20-21,28H,11-12H2,1-5H3/t20-,21-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.53n/an/an/an/an/an/an/an/a



University of Tennessee-Memphis

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cells


Bioorg Med Chem 16: 6489-500 (2008)


Article DOI: 10.1016/j.bmc.2008.05.034
BindingDB Entry DOI: 10.7270/Q2CC10GG
More data for this
Ligand-Target Pair