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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 = 'BDBM50169950'   
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))
BDBM50169950
PNG
((6aR,10aR)-3-Adamantan-1-ylmethyl-6,6,9-trimethyl-...)
Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC34CC5CC(CC(C5)C3)C4)cc1OC2(C)C |r,t:1,TLB:12:13:16:20.19.18,THB:14:15:18:22.13.21,14:13:16.15.20:18,21:13:16:20.19.18,21:19:16:22.14.13|
Show InChI InChI=1S/C27H36O2/c1-16-4-5-22-21(6-16)25-23(28)10-20(11-24(25)29-26(22,2)3)15-27-12-17-7-18(13-27)9-19(8-17)14-27/h4,10-11,17-19,21-22,28H,5-9,12-15H2,1-3H3/t17?,18?,19?,21-,22-,27?/m1/s1
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PC cid
PC sid
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Similars

Article
PubMed
29.3n/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


(Rattus norvegicus (rat))
BDBM50169950
PNG
((6aR,10aR)-3-Adamantan-1-ylmethyl-6,6,9-trimethyl-...)
Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC34CC5CC(CC(C5)C3)C4)cc1OC2(C)C |r,t:1,TLB:12:13:16:20.19.18,THB:14:15:18:22.13.21,14:13:16.15.20:18,21:13:16:20.19.18,21:19:16:22.14.13|
Show InChI InChI=1S/C27H36O2/c1-16-4-5-22-21(6-16)25-23(28)10-20(11-24(25)29-26(22,2)3)15-27-12-17-7-18(13-27)9-19(8-17)14-27/h4,10-11,17-19,21-22,28H,5-9,12-15H2,1-3H3/t17?,18?,19?,21-,22-,27?/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
29.3n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of [3H]CP-55,940 binding to cannabinoid receptor 1 of rat brain


J Med Chem 48: 4576-85 (2005)


Article DOI: 10.1021/jm058175c
BindingDB Entry DOI: 10.7270/Q20K283W
More data for this
Ligand-Target Pair