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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 = 'BDBM50244252'   
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))
BDBM50244252
PNG
((6aR,10aR)-6,6,9-trimethyl-3-(2-p-tolylpropan-2-yl...)
Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)c1ccc(C)cc1 |r,t:1|
Show InChI InChI=1S/C26H32O2/c1-16-7-10-18(11-8-16)25(3,4)19-14-22(27)24-20-13-17(2)9-12-21(20)26(5,6)28-23(24)15-19/h7-11,14-15,20-21,27H,12-13H2,1-6H3/t20-,21-/m1/s1
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KEGG

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Article
PubMed
3.13n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor (unknown origin)


Bioorg Med Chem 17: 2598-606 (2009)


Article DOI: 10.1016/j.bmc.2008.11.059
BindingDB Entry DOI: 10.7270/Q2DJ5FHV
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50244252
PNG
((6aR,10aR)-6,6,9-trimethyl-3-(2-p-tolylpropan-2-yl...)
Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)c1ccc(C)cc1 |r,t:1|
Show InChI InChI=1S/C26H32O2/c1-16-7-10-18(11-8-16)25(3,4)19-14-22(27)24-20-13-17(2)9-12-21(20)26(5,6)28-23(24)15-19/h7-11,14-15,20-21,27H,12-13H2,1-6H3/t20-,21-/m1/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
3.13n/an/an/an/an/an/an/an/a



University of Tennessee-Memphis

Curated by ChEMBL


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


Bioorg Med Chem 16: 6489-500 (2008)


Article DOI: 10.1016/j.bmc.2008.05.034
BindingDB Entry DOI: 10.7270/Q2CC10GG
More data for this
Ligand-Target Pair