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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 = 'BDBM50160097'   
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))
BDBM50160097
PNG
(5-(4-Chloro-phenyl)-6-(2,4-dichloro-phenyl)-2-(3,4...)
Show SMILES CCNC(=O)c1cc(-c2ccc(Cl)cc2)c(nc1OCc1ccc(F)c(F)c1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C27H19Cl3F2N2O2/c1-2-33-26(35)21-13-20(16-4-6-17(28)7-5-16)25(19-9-8-18(29)12-22(19)30)34-27(21)36-14-15-3-10-23(31)24(32)11-15/h3-13H,2,14H2,1H3,(H,33,35)
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Article
PubMed
n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)


Bioorg Med Chem Lett 15: 645-51 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.031
BindingDB Entry DOI: 10.7270/Q2X929SW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50160097
PNG
(5-(4-Chloro-phenyl)-6-(2,4-dichloro-phenyl)-2-(3,4...)
Show SMILES CCNC(=O)c1cc(-c2ccc(Cl)cc2)c(nc1OCc1ccc(F)c(F)c1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C27H19Cl3F2N2O2/c1-2-33-26(35)21-13-20(16-4-6-17(28)7-5-16)25(19-9-8-18(29)12-22(19)30)34-27(21)36-14-15-3-10-23(31)24(32)11-15/h3-13H,2,14H2,1H3,(H,33,35)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 13n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Effective concentration against human Cannabinoid receptor 1 (hCB1)


Bioorg Med Chem Lett 15: 645-51 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.031
BindingDB Entry DOI: 10.7270/Q2X929SW
More data for this
Ligand-Target Pair