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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 = 'BDBM50324638'   
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))
BDBM50324638
PNG
(6-(4-Chloro-phenyl)-4-oxo-1-pentyl-1,4-dihydro-qui...)
Show SMILES CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(ccc12)-c1ccc(Cl)cc1 |TLB:18:17:20:13.12.14,18:13:20:17.19.16,14:15:19:13.12.18,THB:14:13:19:15.20.16|
Show InChI InChI=1S/C31H35ClN2O2/c1-2-3-4-11-34-19-27(30(36)33-31-16-20-12-21(17-31)14-22(13-20)18-31)29(35)26-15-24(7-10-28(26)34)23-5-8-25(32)9-6-23/h5-10,15,19-22H,2-4,11-14,16-18H2,1H3,(H,33,36)
PDB

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KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
11n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells


J Med Chem 53: 5915-28 (2010)


Article DOI: 10.1021/jm100123x
BindingDB Entry DOI: 10.7270/Q2PC33BG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50324638
PNG
(6-(4-Chloro-phenyl)-4-oxo-1-pentyl-1,4-dihydro-qui...)
Show SMILES CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(ccc12)-c1ccc(Cl)cc1 |TLB:18:17:20:13.12.14,18:13:20:17.19.16,14:15:19:13.12.18,THB:14:13:19:15.20.16|
Show InChI InChI=1S/C31H35ClN2O2/c1-2-3-4-11-34-19-27(30(36)33-31-16-20-12-21(17-31)14-22(13-20)18-31)29(35)26-15-24(7-10-28(26)34)23-5-8-25(32)9-6-23/h5-10,15,19-22H,2-4,11-14,16-18H2,1H3,(H,33,36)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
11n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP 55940 from human CB2 receptor in cell free system


Eur J Med Chem 46: 547-55 (2011)


Article DOI: 10.1016/j.ejmech.2010.11.034
BindingDB Entry DOI: 10.7270/Q2CF9QCJ
More data for this
Ligand-Target Pair