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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM50252113'   
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 A2a


(Homo sapiens (Human))
BDBM50252113
PNG
(2-Furan-2-yl-7-[2-(2-methyl-quinolin-6-yl)-ethyl]-...)
Show SMILES Cc1ccc2cc(CCn3ncc4c5nc(nn5c(N)nc34)-c3ccco3)ccc2n1
Show InChI InChI=1S/C22H18N8O/c1-13-4-6-15-11-14(5-7-17(15)25-13)8-9-29-20-16(12-24-29)21-26-19(18-3-2-10-31-18)28-30(21)22(23)27-20/h2-7,10-12H,8-9H2,1H3,(H2,23,27)
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2.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 4199-203 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.074
BindingDB Entry DOI: 10.7270/Q2X34X89
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50252113
PNG
(2-Furan-2-yl-7-[2-(2-methyl-quinolin-6-yl)-ethyl]-...)
Show SMILES Cc1ccc2cc(CCn3ncc4c5nc(nn5c(N)nc34)-c3ccco3)ccc2n1
Show InChI InChI=1S/C22H18N8O/c1-13-4-6-15-11-14(5-7-17(15)25-13)8-9-29-20-16(12-24-29)21-26-19(18-3-2-10-31-18)28-30(21)22(23)27-20/h2-7,10-12H,8-9H2,1H3,(H2,23,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant adenosine receptor A2a


J Med Chem 57: 3623-50 (2014)


Article DOI: 10.1021/jm4011669
BindingDB Entry DOI: 10.7270/Q28P621J
More data for this
Ligand-Target Pair