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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 = 'BDBM50256417'   
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))
BDBM50256417
PNG
(3-(5-amino-7-((2-(4-(2,4-difluorophenyl)piperazin-...)
Show SMILES CN(CCN1CCN(CC1)c1ccc(F)cc1F)c1cc2nc(nn2c(N)n1)-c1cccc(c1)C#N
Show InChI InChI=1S/C25H25F2N9/c1-33(7-8-34-9-11-35(12-10-34)21-6-5-19(26)14-20(21)27)22-15-23-30-24(32-36(23)25(29)31-22)18-4-2-3-17(13-18)16-28/h2-6,13-15H,7-12H2,1H3,(H2,29,31)
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MMDB

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Article
PubMed
1.80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 967-71 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.075
BindingDB Entry DOI: 10.7270/Q2CC10KT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50256417
PNG
(3-(5-amino-7-((2-(4-(2,4-difluorophenyl)piperazin-...)
Show SMILES CN(CCN1CCN(CC1)c1ccc(F)cc1F)c1cc2nc(nn2c(N)n1)-c1cccc(c1)C#N
Show InChI InChI=1S/C25H25F2N9/c1-33(7-8-34-9-11-35(12-10-34)21-6-5-19(26)14-20(21)27)22-15-23-30-24(32-36(23)25(29)31-22)18-4-2-3-17(13-18)16-28/h2-6,13-15H,7-12H2,1H3,(H2,29,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
1.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant adenosine receptor A2a


J Med Chem 57: 3623-50 (2014)


Article DOI: 10.1021/jm4011669
BindingDB Entry DOI: 10.7270/Q28P621J
More data for this
Ligand-Target Pair