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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2' and Ligand = 'BDBM50202773'   
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 A2


(Homo sapiens (Human))
BDBM50202773
PNG
(8-(furan-2-yl)-3-(2-(4-(4-(2-methoxyethoxy)phenyl)...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2cnc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-17-27-21-23(33)29-25(26)34-24(21)28-22(30-34)20-3-2-14-37-20/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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PC cid
PC sid
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0.900n/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 17: 1659-62 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.104
BindingDB Entry DOI: 10.7270/Q2RF5TPQ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50202773
PNG
(8-(furan-2-yl)-3-(2-(4-(4-(2-methoxyethoxy)phenyl)...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2cnc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-17-27-21-23(33)29-25(26)34-24(21)28-22(30-34)20-3-2-14-37-20/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.900n/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