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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A3' and Ligand = 'BDBM50299702'   
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 A3


(Homo sapiens (Human))
BDBM50299702
PNG
(2-(4-Acetylphenyl)ethynyl-N6-methyl-5'-N-methylcar...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(OC)cc1 |r|
Show InChI InChI=1S/C21H22N6O5/c1-22-18-14-19(26-13(25-18)9-6-11-4-7-12(31-3)8-5-11)27(10-24-14)21-16(29)15(28)17(32-21)20(30)23-2/h4-5,7-8,10,15-17,21,28-29H,1-3H3,(H,23,30)(H,22,25,26)/t15-,16+,17-,21+/m0/s1
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PC cid
PC sid
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Similars

Article
PubMed
0.330n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells


J Med Chem 52: 7897-900 (2009)


Article DOI: 10.1021/jm900754g
BindingDB Entry DOI: 10.7270/Q2R211G6
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50299702
PNG
(2-(4-Acetylphenyl)ethynyl-N6-methyl-5'-N-methylcar...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(OC)cc1 |r|
Show InChI InChI=1S/C21H22N6O5/c1-22-18-14-19(26-13(25-18)9-6-11-4-7-12(31-3)8-5-11)27(10-24-14)21-16(29)15(28)17(32-21)20(30)23-2/h4-5,7-8,10,15-17,21,28-29H,1-3H3,(H,23,30)(H,22,25,26)/t15-,16+,17-,21+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 240n/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as nonradiaoactive DELFIA Eu-GTP binding treated for 15 m...


J Med Chem 52: 7897-900 (2009)


Article DOI: 10.1021/jm900754g
BindingDB Entry DOI: 10.7270/Q2R211G6
More data for this
Ligand-Target Pair