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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 = 'BDBM50384144'   
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))
BDBM50384144
PNG
(CHEMBL2029719)
Show SMILES CCN(CCCC(=O)NC1CC1)C(=O)c1ccc2n(C)c3CCC(Cc3c2c1)C1CCOCC1
Show InChI InChI=1S/C28H39N3O3/c1-3-31(14-4-5-27(32)29-22-8-9-22)28(33)21-7-11-26-24(18-21)23-17-20(6-10-25(23)30(26)2)19-12-15-34-16-13-19/h7,11,18-20,22H,3-6,8-10,12-17H2,1-2H3,(H,29,32)
PDB

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KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.80n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 3884-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.128
BindingDB Entry DOI: 10.7270/Q28P61JV
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50384144
PNG
(CHEMBL2029719)
Show SMILES CCN(CCCC(=O)NC1CC1)C(=O)c1ccc2n(C)c3CCC(Cc3c2c1)C1CCOCC1
Show InChI InChI=1S/C28H39N3O3/c1-3-31(14-4-5-27(32)29-22-8-9-22)28(33)21-7-11-26-24(18-21)23-17-20(6-10-25(23)30(26)2)19-12-15-34-16-13-19/h7,11,18-20,22H,3-6,8-10,12-17H2,1-2H3,(H,29,32)
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 2.90n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding


Bioorg Med Chem Lett 22: 3884-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.128
BindingDB Entry DOI: 10.7270/Q28P61JV
More data for this
Ligand-Target Pair