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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 = 'BDBM50253474'   
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))
BDBM50253474
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)NN1CCCCC1
Show InChI InChI=1S/C25H24Cl2N4OS/c1-16-23(25(32)29-30-13-3-2-4-14-30)28-31(21-11-8-18(26)15-20(21)27)24(16)22-12-10-19(33-22)9-7-17-5-6-17/h8,10-12,15,17H,2-6,13-14H2,1H3,(H,29,32)
PDB

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KEGG

UniProtKB/SwissProt

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 60.4n/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))
BDBM50253474
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)NN1CCCCC1
Show InChI InChI=1S/C25H24Cl2N4OS/c1-16-23(25(32)29-30-13-3-2-4-14-30)28-31(21-11-8-18(26)15-20(21)27)24(16)22-12-10-19(33-22)9-7-17-5-6-17/h8,10-12,15,17H,2-6,13-14H2,1H3,(H,29,32)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/an/an/a 72.9n/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