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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 = 'BDBM50235064'   
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))
BDBM50235064
PNG
(CHEMBL4103199)
Show SMILES COCCOc1cccc(OC(C)(C)C(=O)Nc2nc3c(OC)cnc(N4CCOCC4)c3s2)c1
Show InChI InChI=1S/C24H30N4O6S/c1-24(2,34-17-7-5-6-16(14-17)33-13-12-30-3)22(29)27-23-26-19-18(31-4)15-25-21(20(19)35-23)28-8-10-32-11-9-28/h5-7,14-15H,8-13H2,1-4H3,(H,26,27,29)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
14n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235064
PNG
(CHEMBL4103199)
Show SMILES COCCOc1cccc(OC(C)(C)C(=O)Nc2nc3c(OC)cnc(N4CCOCC4)c3s2)c1
Show InChI InChI=1S/C24H30N4O6S/c1-24(2,34-17-7-5-6-16(14-17)33-13-12-30-3)22(29)27-23-26-19-18(31-4)15-25-21(20(19)35-23)28-8-10-32-11-9-28/h5-7,14-15H,8-13H2,1-4H3,(H,26,27,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
28n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair