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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 = 'BDBM50306766'   
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))
BDBM50306766
PNG
(CHEMBL604535 | N2-(5-chloro-2-methoxyphenyl)-6-(3-...)
Show SMILES COc1ccc(Cl)cc1Nc1nc(N)nc(n1)-c1oc2ccccc2c1C
Show InChI InChI=1S/C19H16ClN5O2/c1-10-12-5-3-4-6-14(12)27-16(10)17-23-18(21)25-19(24-17)22-13-9-11(20)7-8-15(13)26-2/h3-9H,1-2H3,(H3,21,22,23,24,25)
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MMDB

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PC cid
PC sid
UniChem
Article
PubMed
32n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of radioligand from human adenosine A2A receptor


J Med Chem 54: 4283-311 (2011)


Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50306766
PNG
(CHEMBL604535 | N2-(5-chloro-2-methoxyphenyl)-6-(3-...)
Show SMILES COc1ccc(Cl)cc1Nc1nc(N)nc(n1)-c1oc2ccccc2c1C
Show InChI InChI=1S/C19H16ClN5O2/c1-10-12-5-3-4-6-14(12)27-16(10)17-23-18(21)25-19(24-17)22-13-9-11(20)7-8-15(13)26-2/h3-9H,1-2H3,(H3,21,22,23,24,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
32n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human adenosine 2A receptor


J Med Chem 53: 1799-809 (2010)


Article DOI: 10.1021/jm901647p
BindingDB Entry DOI: 10.7270/Q20P1037
More data for this
Ligand-Target Pair