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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 = 'BDBM50259140'   
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))
BDBM50259140
PNG
(2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophe...)
Show SMILES CC(C)(C)c1nc2nc(-c3ccc(Cl)cc3Cl)c(cc2c(=O)[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H18Cl3N3O/c1-23(2,3)22-28-20-17(21(30)29-22)11-16(12-4-6-13(24)7-5-12)19(27-20)15-9-8-14(25)10-18(15)26/h4-11H,1-3H3,(H,27,28,29,30)
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Article
PubMed
n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CB1 receptor


Bioorg Med Chem Lett 20: 1448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.065
BindingDB Entry DOI: 10.7270/Q2028RPD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50259140
PNG
(2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophe...)
Show SMILES CC(C)(C)c1nc2nc(-c3ccc(Cl)cc3Cl)c(cc2c(=O)[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H18Cl3N3O/c1-23(2,3)22-28-20-17(21(30)29-22)11-16(12-4-6-13(24)7-5-12)19(27-20)15-9-8-14(25)10-18(15)26/h4-11H,1-3H3,(H,27,28,29,30)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation


Bioorg Med Chem Lett 19: 2591-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.005
BindingDB Entry DOI: 10.7270/Q2PK0G1X
More data for this
Ligand-Target Pair