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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cannabinoid receptor 2' and Ligand = 'BDBM50272462'   
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 2


(Homo sapiens (Human))
BDBM50272462
PNG
(CHEMBL525528 | N-(Adamant-1-yl)-7-fluoro-4-oxo-1-p...)
Show SMILES CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(F)cc12 |TLB:10:11:14:18.16.17,THB:16:15:12:18.17.19,16:17:14.15.20:12,19:17:14:20.11.12,19:11:14:18.16.17|
Show InChI InChI=1S/C25H31FN2O2/c1-2-3-4-7-28-15-21(23(29)20-6-5-19(26)11-22(20)28)24(30)27-25-12-16-8-17(13-25)10-18(9-16)14-25/h5-6,11,15-18H,2-4,7-10,12-14H2,1H3,(H,27,30)
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PC sid
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0.800n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by Competition binding assay


J Med Chem 59: 1052-67 (2016)


BindingDB Entry DOI: 10.7270/Q2GB25XB
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50272462
PNG
(CHEMBL525528 | N-(Adamant-1-yl)-7-fluoro-4-oxo-1-p...)
Show SMILES CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(F)cc12 |TLB:10:11:14:18.16.17,THB:16:15:12:18.17.19,16:17:14.15.20:12,19:17:14:20.11.12,19:11:14:18.16.17|
Show InChI InChI=1S/C25H31FN2O2/c1-2-3-4-7-28-15-21(23(29)20-6-5-19(26)11-22(20)28)24(30)27-25-12-16-8-17(13-25)10-18(9-16)14-25/h5-6,11,15-18H,2-4,7-10,12-14H2,1H3,(H,27,30)
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PC sid
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Article
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0.800n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes


Eur J Med Chem 58: 30-43 (2012)


Article DOI: 10.1016/j.ejmech.2012.09.035
BindingDB Entry DOI: 10.7270/Q2JD4XW2
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50272462
PNG
(CHEMBL525528 | N-(Adamant-1-yl)-7-fluoro-4-oxo-1-p...)
Show SMILES CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(F)cc12 |TLB:10:11:14:18.16.17,THB:16:15:12:18.17.19,16:17:14.15.20:12,19:17:14:20.11.12,19:11:14:18.16.17|
Show InChI InChI=1S/C25H31FN2O2/c1-2-3-4-7-28-15-21(23(29)20-6-5-19(26)11-22(20)28)24(30)27-25-12-16-8-17(13-25)10-18(9-16)14-25/h5-6,11,15-18H,2-4,7-10,12-14H2,1H3,(H,27,30)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.800n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells


J Med Chem 51: 5075-84 (2008)


Article DOI: 10.1021/jm800552f
BindingDB Entry DOI: 10.7270/Q20R9Q9B
More data for this
Ligand-Target Pair