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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine Receptors A2a (A2a)' and Ligand = 'BDBM50152240'   
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 Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50152240
PNG
(CHEMBL184309 | N*5*-{2-[4-(2,4-Difluoro-phenyl)-pi...)
Show SMILES CN(CCN1CCN(CC1)c1ccc(F)cc1F)c1nc(N)n2nc(nc2n1)-c1ccco1
Show InChI InChI=1S/C21H23F2N9O/c1-29(6-7-30-8-10-31(11-9-30)16-5-4-14(22)13-15(16)23)20-26-19(24)32-21(27-20)25-18(28-32)17-3-2-12-33-17/h2-5,12-13H,6-11H2,1H3,(H2,24,25,26,27,28)
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4n/an/an/an/an/an/an/an/a



Biogen Idec, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A2a receptor determined using [3H]-ZM-241,385 as radioligand


Bioorg Med Chem Lett 14: 4835-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.048
BindingDB Entry DOI: 10.7270/Q27S7N8T
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50152240
PNG
(CHEMBL184309 | N*5*-{2-[4-(2,4-Difluoro-phenyl)-pi...)
Show SMILES CN(CCN1CCN(CC1)c1ccc(F)cc1F)c1nc(N)n2nc(nc2n1)-c1ccco1
Show InChI InChI=1S/C21H23F2N9O/c1-29(6-7-30-8-10-31(11-9-30)16-5-4-14(22)13-15(16)23)20-26-19(24)32-21(27-20)25-18(28-32)17-3-2-12-33-17/h2-5,12-13H,6-11H2,1H3,(H2,24,25,26,27,28)
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PC cid
PC sid
UniChem
Article
PubMed
4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat 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