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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cannabinoid receptor 1' and Ligand = 'BDBM50253530'   
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 1


(Homo sapiens (Human))
BDBM50253530
PNG
(1-(2,4-Dichlorophenyl)-5-(5-(3-methoxyprop-1-ynyl)...)
Show SMILES COCC#Cc1ccc(s1)-c1c(C)c(nn1-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C24H24Cl2N4O2S/c1-16-22(24(31)28-29-12-4-3-5-13-29)27-30(20-10-8-17(25)15-19(20)26)23(16)21-11-9-18(33-21)7-6-14-32-2/h8-11,15H,3-5,12-14H2,1-2H3,(H,28,31)
PDB

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KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 65.3n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells


J Med Chem 51: 5397-412 (2008)


Article DOI: 10.1021/jm800066v
BindingDB Entry DOI: 10.7270/Q24M94BM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50253530
PNG
(1-(2,4-Dichlorophenyl)-5-(5-(3-methoxyprop-1-ynyl)...)
Show SMILES COCC#Cc1ccc(s1)-c1c(C)c(nn1-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C24H24Cl2N4O2S/c1-16-22(24(31)28-29-12-4-3-5-13-29)27-30(20-10-8-17(25)15-19(20)26)23(16)21-11-9-18(33-21)7-6-14-32-2/h8-11,15H,3-5,12-14H2,1-2H3,(H,28,31)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 143n/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding


J Med Chem 51: 5397-412 (2008)


Article DOI: 10.1021/jm800066v
BindingDB Entry DOI: 10.7270/Q24M94BM
More data for this
Ligand-Target Pair