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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 = 'BDBM50242873'   
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))
BDBM50242873
PNG
(2-Furan-2-yl-7-[2-(3-methyl-7,8-dihydro-5H-[1,6]na...)
Show SMILES Cc1cnc2CCN(CCn3ncc4c3nc(N)n3nc(nc43)-c3ccco3)Cc2c1
Show InChI InChI=1S/C21H21N9O/c1-13-9-14-12-28(5-4-16(14)23-10-13)6-7-29-19-15(11-24-29)20-25-18(17-3-2-8-31-17)27-30(20)21(22)26-19/h2-3,8-11H,4-7,12H2,1H3,(H2,22,26)
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2n/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: 4204-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50242873
PNG
(2-Furan-2-yl-7-[2-(3-methyl-7,8-dihydro-5H-[1,6]na...)
Show SMILES Cc1cnc2CCN(CCn3ncc4c3nc(N)n3nc(nc43)-c3ccco3)Cc2c1
Show InChI InChI=1S/C21H21N9O/c1-13-9-14-12-28(5-4-16(14)23-10-13)6-7-29-19-15(11-24-29)20-25-18(17-3-2-8-31-17)27-30(20)21(22)26-19/h2-3,8-11H,4-7,12H2,1H3,(H2,22,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
2n/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