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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 = 'BDBM50086166'   
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))
BDBM50086166
PNG
(CHEMBL275605 | N-Benzyl-2-[4-(2,6-dioxo-1,3-diprop...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCc2ccccc2)cc1
Show InChI InChI=1S/C26H29N5O4/c1-3-14-30-24-22(25(33)31(15-4-2)26(30)34)28-23(29-24)19-10-12-20(13-11-19)35-17-21(32)27-16-18-8-6-5-7-9-18/h5-13H,3-4,14-17H2,1-2H3,(H,27,32)(H,28,29)
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MMDB

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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
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Article
PubMed
19.9n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human adenosine A2A receptor


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50086166
PNG
(CHEMBL275605 | N-Benzyl-2-[4-(2,6-dioxo-1,3-diprop...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCc2ccccc2)cc1
Show InChI InChI=1S/C26H29N5O4/c1-3-14-30-24-22(25(33)31(15-4-2)26(30)34)28-23(29-24)19-10-12-20(13-11-19)35-17-21(32)27-16-18-8-6-5-7-9-18/h5-13H,3-4,14-17H2,1-2H3,(H,27,32)(H,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
23.8n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK-293 cells in presence of [125I]-iodo-ZM241385 radioligand.


J Med Chem 43: 1165-72 (2000)


BindingDB Entry DOI: 10.7270/Q2M044NW
More data for this
Ligand-Target Pair