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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A3' and Ligand = 'BDBM50335734'   
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
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50335734
PNG
(CHEMBL1650379 | N-2,6-dibenzo[d][1,3]dioxol-6-yl)p...)
Show SMILES CC(=O)Nc1cc(nc(n1)-c1ccc2OCOc2c1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C20H15N3O5/c1-11(24)21-19-8-14(12-2-4-15-17(6-12)27-9-25-15)22-20(23-19)13-3-5-16-18(7-13)28-10-26-16/h2-8H,9-10H2,1H3,(H,21,22,23,24)
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UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.30n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells


Eur J Med Chem 59: 235-42 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.010
BindingDB Entry DOI: 10.7270/Q2QN683M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50335734
PNG
(CHEMBL1650379 | N-2,6-dibenzo[d][1,3]dioxol-6-yl)p...)
Show SMILES CC(=O)Nc1cc(nc(n1)-c1ccc2OCOc2c1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C20H15N3O5/c1-11(24)21-19-8-14(12-2-4-15-17(6-12)27-9-25-15)22-20(23-19)13-3-5-16-18(7-13)28-10-26-16/h2-8H,9-10H2,1H3,(H,21,22,23,24)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.30n/an/an/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting


J Med Chem 54: 457-71 (2011)


Article DOI: 10.1021/jm100843z
BindingDB Entry DOI: 10.7270/Q28P60SK
More data for this
Ligand-Target Pair