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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM50208817'   
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


(Homo sapiens (Human))
BDBM50208817
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-guanidino-9H-purin-9-yl...)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(\[#7]=[#6](/[#7])-[#7])ncnc12
Show InChI InChI=1S/C13H18N8O4/c1-2-16-11(24)8-6(22)7(23)12(25-8)21-4-19-5-9(20-13(14)15)17-3-18-10(5)21/h3-4,6-8,12,22-23H,2H2,1H3,(H,16,24)(H4,14,15,17,18,20)/t6-,7+,8-,12+/m0/s1
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Article
PubMed
628n/an/an/an/an/an/an/an/a



National Institutes of Health



Assay Description
Binding affinity of ligand at human adenosine receptors expressed in CHO cell.


Chem Biol 12: 237-47 (2005)


Article DOI: 10.1016/j.chembiol.2004.12.010
BindingDB Entry DOI: 10.7270/Q2P26WK5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50208817
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-guanidino-9H-purin-9-yl...)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(\[#7]=[#6](/[#7])-[#7])ncnc12
Show InChI InChI=1S/C13H18N8O4/c1-2-16-11(24)8-6(22)7(23)12(25-8)21-4-19-5-9(20-13(14)15)17-3-18-10(5)21/h3-4,6-8,12,22-23H,2H2,1H3,(H,16,24)(H4,14,15,17,18,20)/t6-,7+,8-,12+/m0/s1
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Article
PubMed
628n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells


J Med Chem 50: 1810-27 (2007)


Article DOI: 10.1021/jm061278q
BindingDB Entry DOI: 10.7270/Q28916P1
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50208817
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-guanidino-9H-purin-9-yl...)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(\[#7]=[#6](/[#7])-[#7])ncnc12
Show InChI InChI=1S/C13H18N8O4/c1-2-16-11(24)8-6(22)7(23)12(25-8)21-4-19-5-9(20-13(14)15)17-3-18-10(5)21/h3-4,6-8,12,22-23H,2H2,1H3,(H,16,24)(H4,14,15,17,18,20)/t6-,7+,8-,12+/m0/s1
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Article
PubMed
773 -34.9n/an/an/an/an/a7.425



National Institutes of Health



Assay Description
Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell.


Chem Biol 12: 237-47 (2005)


Article DOI: 10.1016/j.chembiol.2004.12.010
BindingDB Entry DOI: 10.7270/Q2P26WK5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50208817
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-guanidino-9H-purin-9-yl...)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(\[#7]=[#6](/[#7])-[#7])ncnc12
Show InChI InChI=1S/C13H18N8O4/c1-2-16-11(24)8-6(22)7(23)12(25-8)21-4-19-5-9(20-13(14)15)17-3-18-10(5)21/h3-4,6-8,12,22-23H,2H2,1H3,(H,16,24)(H4,14,15,17,18,20)/t6-,7+,8-,12+/m0/s1
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Article
PubMed
1.14E+3 -33.9n/an/an/an/an/a7.425



National Institutes of Health



Assay Description
Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell.


Chem Biol 12: 237-47 (2005)


Article DOI: 10.1016/j.chembiol.2004.12.010
BindingDB Entry DOI: 10.7270/Q2P26WK5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50208817
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-guanidino-9H-purin-9-yl...)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(\[#7]=[#6](/[#7])-[#7])ncnc12
Show InChI InChI=1S/C13H18N8O4/c1-2-16-11(24)8-6(22)7(23)12(25-8)21-4-19-5-9(20-13(14)15)17-3-18-10(5)21/h3-4,6-8,12,22-23H,2H2,1H3,(H,16,24)(H4,14,15,17,18,20)/t6-,7+,8-,12+/m0/s1
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Article
PubMed
4.51E+3 -30.5n/an/an/an/an/a7.425



National Institutes of Health



Assay Description
Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell.


Chem Biol 12: 237-47 (2005)


Article DOI: 10.1016/j.chembiol.2004.12.010
BindingDB Entry DOI: 10.7270/Q2P26WK5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50208817
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-guanidino-9H-purin-9-yl...)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(\[#7]=[#6](/[#7])-[#7])ncnc12
Show InChI InChI=1S/C13H18N8O4/c1-2-16-11(24)8-6(22)7(23)12(25-8)21-4-19-5-9(20-13(14)15)17-3-18-10(5)21/h3-4,6-8,12,22-23H,2H2,1H3,(H,16,24)(H4,14,15,17,18,20)/t6-,7+,8-,12+/m0/s1
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Article
PubMed
5.68E+3 -29.9n/an/an/an/an/a7.425



National Institutes of Health



Assay Description
Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell.


Chem Biol 12: 237-47 (2005)


Article DOI: 10.1016/j.chembiol.2004.12.010
BindingDB Entry DOI: 10.7270/Q2P26WK5
More data for this
Ligand-Target Pair