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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 = 'BDBM50399529'   
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))
BDBM50399529
PNG
(CHEMBL2180220 | US9187480, 1-{1-[8-(2-chlorophenyl...)
Show SMILES CCNC(=O)NC1(CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C31H29Cl2N7O/c1-2-34-30(41)38-31(21-8-4-3-5-9-21)16-18-39(19-17-31)28-26-29(36-20-35-28)40(23-14-12-22(32)13-15-23)27(37-26)24-10-6-7-11-25(24)33/h3-15,20H,2,16-19H2,1H3,(H2,34,38,41)
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Similars

Article
PubMed
195n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells


J Med Chem 55: 10022-32 (2012)


Article DOI: 10.1021/jm301181r
BindingDB Entry DOI: 10.7270/Q2GB256X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50399529
PNG
(CHEMBL2180220 | US9187480, 1-{1-[8-(2-chlorophenyl...)
Show SMILES CCNC(=O)NC1(CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C31H29Cl2N7O/c1-2-34-30(41)38-31(21-8-4-3-5-9-21)16-18-39(19-17-31)28-26-29(36-20-35-28)40(23-14-12-22(32)13-15-23)27(37-26)24-10-6-7-11-25(24)33/h3-15,20H,2,16-19H2,1H3,(H2,34,38,41)
PDB

NCI pathway
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KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
195n/an/an/an/an/an/an/an/a



Research Triangle Institute

US Patent


Assay Description
Further characterization of select compounds was performed using radioligand displacement of [3H]1 and equilibrium dissociation constant (Ki) values ...


US Patent US9187480 (2015)


BindingDB Entry DOI: 10.7270/Q28051DS
More data for this
Ligand-Target Pair