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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 = 'BDBM50253475'   
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))
BDBM50253475
PNG
(5-(5-(Cyclopropylethynyl)thiophen-2-yl)-1-(2,4-dic...)
Show SMILES Cc1c(nn(c1-c1ccc(s1)C#CC1CC1)-c1ccc(Cl)cc1Cl)C(=O)NN1CC2CCCC2C1
Show InChI InChI=1S/C27H26Cl2N4OS/c1-16-25(27(34)31-32-14-18-3-2-4-19(18)15-32)30-33(23-11-8-20(28)13-22(23)29)26(16)24-12-10-21(35-24)9-7-17-5-6-17/h8,10-13,17-19H,2-6,14-15H2,1H3,(H,31,34)
PDB

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KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 21n/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))
BDBM50253475
PNG
(5-(5-(Cyclopropylethynyl)thiophen-2-yl)-1-(2,4-dic...)
Show SMILES Cc1c(nn(c1-c1ccc(s1)C#CC1CC1)-c1ccc(Cl)cc1Cl)C(=O)NN1CC2CCCC2C1
Show InChI InChI=1S/C27H26Cl2N4OS/c1-16-25(27(34)31-32-14-18-3-2-4-19(18)15-32)30-33(23-11-8-20(28)13-22(23)29)26(16)24-12-10-21(35-24)9-7-17-5-6-17/h8,10-13,17-19H,2-6,14-15H2,1H3,(H,31,34)
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 105n/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