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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 = 'BDBM50336714'   
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))
BDBM50336714
PNG
(4-(3,3-Dimethyl-butyrylamino)-3-methyl-N-thiazol-2...)
Show SMILES Cc1cc(ccc1NC(=O)CC(C)(C)C)C(=O)Nc1nccs1
Show InChI InChI=1S/C17H21N3O2S/c1-11-9-12(15(22)20-16-18-7-8-23-16)5-6-13(11)19-14(21)10-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,21)(H,18,20,22)
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
19n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50336714
PNG
(4-(3,3-Dimethyl-butyrylamino)-3-methyl-N-thiazol-2...)
Show SMILES Cc1cc(ccc1NC(=O)CC(C)(C)C)C(=O)Nc1nccs1
Show InChI InChI=1S/C17H21N3O2S/c1-11-9-12(15(22)20-16-18-7-8-23-16)5-6-13(11)19-14(21)10-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,21)(H,18,20,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
67n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 25: 1212-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.062
BindingDB Entry DOI: 10.7270/Q22Z1779
More data for this
Ligand-Target Pair