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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 = 'BDBM50532555'   
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))
BDBM50532555
PNG
(CHEMBL3937413)
Show SMILES Nc1nc(NCCN2CCC(CC2)c2ccccc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C21H24N8O/c22-19-25-20(26-21-24-18(27-29(19)21)17-7-4-14-30-17)23-10-13-28-11-8-16(9-12-28)15-5-2-1-3-6-15/h1-7,14,16H,8-13H2,(H3,22,23,24,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
3.80n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from wild type human adenosine receptor A2a expressed in HEK293 cell membranes after 240 mins by scintillation counting


J Med Chem 59: 6470-9 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00653
BindingDB Entry DOI: 10.7270/Q29S1VHS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50532555
PNG
(CHEMBL3937413)
Show SMILES Nc1nc(NCCN2CCC(CC2)c2ccccc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C21H24N8O/c22-19-25-20(26-21-24-18(27-29(19)21)17-7-4-14-30-17)23-10-13-28-11-8-16(9-12-28)15-5-2-1-3-6-15/h1-7,14,16H,8-13H2,(H3,22,23,24,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
3.80n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from wild type human adenosine receptor A2a expressed in HEK293 cell membranes after 240 mins by scintillation counting


J Med Chem 59: 6470-9 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00653
BindingDB Entry DOI: 10.7270/Q29S1VHS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)