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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 = 'BDBM50369988'   
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))
BDBM50369988
PNG
(CHEMBL611583)
Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(CC3CCC(CO)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,-5.94,;4.73,-7.31,;1.43,-5.94,;.57,-7.31,;4.66,-2.89,;3.76,-1.64,;4.66,-.4,;6.11,-.87,;7.43,-.1,;7.43,1.44,;8.78,-.87,;8.78,-2.41,;10.11,-3.17,;10.11,-4.71,;11.44,-5.47,;11.44,-7.01,;10.1,-7.78,;10.1,-9.32,;11.43,-10.09,;8.78,-7.01,;8.78,-5.48,;7.43,-3.17,;6.11,-2.41,)|
Show InChI InChI=1S/C20H30N6O5/c1-2-22-19(30)16-14(28)15(29)20(31-16)26-9-23-13-17(21)24-12(25-18(13)26)7-10-3-5-11(8-27)6-4-10/h9-11,14-16,20,27-29H,2-8H2,1H3,(H,22,30)(H2,21,24,25)/t10?,11?,14-,15+,16-,20?/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
0.480n/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