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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 = 'BDBM50377559'   
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))
BDBM50377559
PNG
(CHEMBL259832)
Show SMILES Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccco3)c2n1
Show InChI InChI=1S/C15H12N6O3/c16-14-19-11(10-4-2-6-24-10)12-13(20-14)21(8-18-12)15(22)17-7-9-3-1-5-23-9/h1-6,8H,7H2,(H,17,22)(H2,16,19,20)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.70n/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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377559
PNG
(CHEMBL259832)
Show SMILES Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccco3)c2n1
Show InChI InChI=1S/C15H12N6O3/c16-14-19-11(10-4-2-6-24-10)12-13(20-14)21(8-18-12)15(22)17-7-9-3-1-5-23-9/h1-6,8H,7H2,(H,17,22)(H2,16,19,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair