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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Adenosine Receptors A2a (A2a)' and Ligand = 'BDBM50370001'   
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))
BDBM50370001
PNG
(CHEMBL608948)
Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(CC3CCC(COC(C)=O)CC3)nc12 |r,wU:5.4,wD:8.8,10.11,(-4.53,-5.43,;-3.37,-4.42,;-1.92,-4.92,;-.76,-3.92,;-1.05,-2.41,;.7,-4.42,;2.66,-3.45,;4.64,-4.42,;3.89,-5.95,;4.73,-7.3,;1.43,-5.95,;.57,-7.3,;4.66,-2.89,;3.76,-1.64,;4.66,-.4,;6.11,-.87,;7.44,-.1,;7.44,1.44,;8.78,-.87,;8.78,-2.41,;10.11,-3.17,;10.11,-4.71,;11.44,-5.47,;11.44,-7.02,;10.1,-7.78,;10.1,-9.32,;11.43,-10.09,;12.77,-9.32,;12.77,-7.78,;14.09,-10.09,;8.78,-7.01,;8.78,-5.48,;7.44,-3.17,;6.11,-2.41,)|
Show InChI InChI=1S/C22H32N6O6/c1-3-24-21(32)18-16(30)17(31)22(34-18)28-10-25-15-19(23)26-14(27-20(15)28)8-12-4-6-13(7-5-12)9-33-11(2)29/h10,12-13,16-18,22,30-31H,3-9H2,1-2H3,(H,24,32)(H2,23,26,27)/t12?,13?,16-,17+,18-,22?/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
6.20n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum


J Med Chem 44: 531-9 (2001)


BindingDB Entry DOI: 10.7270/Q20Z740K
More data for this
Ligand-Target Pair