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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2' and Ligand = 'BDBM50237083'   
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 A2


(Homo sapiens (Human))
BDBM50237083
PNG
(CHEMBL256124 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...)
Show SMILES CCN(C)Cc1cccc(OCC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)c1
Show InChI InChI=1S/C26H30N6O3/c1-6-31(5)15-20-8-7-9-21(13-20)34-16-25(33)27-23-14-24(32-18(3)12-17(2)30-32)29-26(28-23)22-11-10-19(4)35-22/h7-14H,6,15-16H2,1-5H3,(H,27,28,29,33)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at adenosine A2A receptor


Bioorg Med Chem Lett 18: 1778-83 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.032
BindingDB Entry DOI: 10.7270/Q2VD6Z62
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50237083
PNG
(CHEMBL256124 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...)
Show SMILES CCN(C)Cc1cccc(OCC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)c1
Show InChI InChI=1S/C26H30N6O3/c1-6-31(5)15-20-8-7-9-21(13-20)34-16-25(33)27-23-14-24(32-18(3)12-17(2)30-32)29-26(28-23)22-11-10-19(4)35-22/h7-14H,6,15-16H2,1-5H3,(H,27,28,29,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1778-83 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.032
BindingDB Entry DOI: 10.7270/Q2VD6Z62
More data for this
Ligand-Target Pair