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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a and A3' and Ligand = 'BDBM50163020'   
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 and A3


(Rattus norvegicus)
BDBM50163020
PNG
((1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-chlo...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12
Show InChI InChI=1S/C20H20Cl2N6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(22)27-17(12)28)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20+/m1/s1
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1n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of radioligand from rat A3 adenosine receptor


Bioorg Med Chem Lett 18: 2813-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.001
BindingDB Entry DOI: 10.7270/Q2XK8GFH
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50163020
PNG
((1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-chlo...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12
Show InChI InChI=1S/C20H20Cl2N6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(22)27-17(12)28)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20+/m1/s1
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1n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human rat adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter


J Med Chem 55: 5676-703 (2012)


Article DOI: 10.1021/jm300087j
BindingDB Entry DOI: 10.7270/Q25H7HDK
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50163020
PNG
((1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-chlo...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12
Show InChI InChI=1S/C20H20Cl2N6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(22)27-17(12)28)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20+/m1/s1
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Article
PubMed
1n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]-AB-MECA binding to rat Adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 1745-58 (2005)


Article DOI: 10.1021/jm049580r
BindingDB Entry DOI: 10.7270/Q23F4P52
More data for this
Ligand-Target Pair