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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 = 'BDBM50388895'   
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))
BDBM50388895
PNG
(CHEMBL2063248)
Show SMILES Clc1ccc(cc1)-c1c2OCCCC(NC(=O)c3ccno3)c2nn1-c1ccccc1Cl
Show InChI InChI=1S/C23H18Cl2N4O3/c24-15-9-7-14(8-10-15)21-22-20(28-29(21)18-6-2-1-4-16(18)25)17(5-3-13-31-22)27-23(30)19-11-12-26-32-19/h1-2,4,6-12,17H,3,5,13H2,(H,27,30)
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KEGG

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PC cid
PC sid
UniChem
Article
PubMed
0.230n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 1...


ACS Med Chem Lett 3: 397-401 (2012)


Article DOI: 10.1021/ml3000325
BindingDB Entry DOI: 10.7270/Q22N53BD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50388895
PNG
(CHEMBL2063248)
Show SMILES Clc1ccc(cc1)-c1c2OCCCC(NC(=O)c3ccno3)c2nn1-c1ccccc1Cl
Show InChI InChI=1S/C23H18Cl2N4O3/c24-15-9-7-14(8-10-15)21-22-20(28-29(21)18-6-2-1-4-16(18)25)17(5-3-13-31-22)27-23(30)19-11-12-26-32-19/h1-2,4,6-12,17H,3,5,13H2,(H,27,30)
PDB

NCI pathway
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KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.550n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting


ACS Med Chem Lett 3: 397-401 (2012)


Article DOI: 10.1021/ml3000325
BindingDB Entry DOI: 10.7270/Q22N53BD
More data for this
Ligand-Target Pair