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PubMed code 21286238

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
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))		BDBM50214981
PNG
((2R,3R,4S)-2-(2-chloro-6-(3-chlorobenzylamino)-9H-...)
Show SMILES O[C@@H]1CS[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C16H15Cl2N5O2S/c17-9-3-1-2-8(4-9)5-19-13-11-14(22-16(18)21-13)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10-,12-,15-/m1/s1
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PubMed
 1.66n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells at 10 uM

ACS Med Chem Lett 9: 516-520 (2010)


Article DOI: 10.1021/ml1001823
BindingDB Entry DOI: 10.7270/Q24T6KCC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50339076
PNG
((2R,3R,4S)-2-(6-amino-2-(hex-1-ynyl)-9H-purin-9-yl...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C15H19N5O2S/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,18,19)/t9-,12-,15-/m1/s1
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 7.19n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor in HEK293 cells

ACS Med Chem Lett 9: 516-520 (2010)


Article DOI: 10.1021/ml1001823
BindingDB Entry DOI: 10.7270/Q24T6KCC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50339076
PNG
((2R,3R,4S)-2-(6-amino-2-(hex-1-ynyl)-9H-purin-9-yl...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C15H19N5O2S/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,18,19)/t9-,12-,15-/m1/s1
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 11.8n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells at 10 uM

ACS Med Chem Lett 9: 516-520 (2010)


Article DOI: 10.1021/ml1001823
BindingDB Entry DOI: 10.7270/Q24T6KCC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50339077
PNG
((2R,3R,4S)-2-(6-amino-2-((E)-hex-1-enyl)-9H-purin-...)
Show SMILES CCCC\C=C\c1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C15H21N5O2S/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h5-6,8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,18,19)/b6-5+/t9-,12-,15-/m1/s1
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 13.2n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells at 10 uM

ACS Med Chem Lett 9: 516-520 (2010)


Article DOI: 10.1021/ml1001823
BindingDB Entry DOI: 10.7270/Q24T6KCC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50339078
PNG
((2R,3R,4S)-2-(6-amino-8-(hex-1-ynyl)-9H-purin-9-yl...)
Show SMILES CCCCC#Cc1nc2c(N)ncnc2n1[C@@H]1SC[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H19N5O2S/c1-2-3-4-5-6-10-19-11-13(16)17-8-18-14(11)20(10)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,17,18)/t9-,12-,15-/m1/s1
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 20n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells at 10 uM

ACS Med Chem Lett 9: 516-520 (2010)


Article DOI: 10.1021/ml1001823
BindingDB Entry DOI: 10.7270/Q24T6KCC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50339077
PNG
((2R,3R,4S)-2-(6-amino-2-((E)-hex-1-enyl)-9H-purin-...)
Show SMILES CCCC\C=C\c1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C15H21N5O2S/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h5-6,8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,18,19)/b6-5+/t9-,12-,15-/m1/s1
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 72n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor in HEK293 cells

ACS Med Chem Lett 9: 516-520 (2010)


Article DOI: 10.1021/ml1001823
BindingDB Entry DOI: 10.7270/Q24T6KCC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50339079
PNG
((2R,3R,4S)-2-(6-amino-8-((E)-hex-1-enyl)-9H-purin-...)
Show SMILES CCCC\C=C\c1nc2c(N)ncnc2n1[C@@H]1SC[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H21N5O2S/c1-2-3-4-5-6-10-19-11-13(16)17-8-18-14(11)20(10)15-12(22)9(21)7-23-15/h5-6,8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,17,18)/b6-5+/t9-,12-,15-/m1/s1
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 259n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells at 10 uM

ACS Med Chem Lett 9: 516-520 (2010)


Article DOI: 10.1021/ml1001823
BindingDB Entry DOI: 10.7270/Q24T6KCC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50339076
PNG
((2R,3R,4S)-2-(6-amino-2-(hex-1-ynyl)-9H-purin-9-yl...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C15H19N5O2S/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,18,19)/t9-,12-,15-/m1/s1
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n/an/an/an/a 12n/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2A receptor expressed in CHO cells by cyclic AMP functional assay

ACS Med Chem Lett 9: 516-520 (2010)


Article DOI: 10.1021/ml1001823
BindingDB Entry DOI: 10.7270/Q24T6KCC
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50339076
PNG
((2R,3R,4S)-2-(6-amino-2-(hex-1-ynyl)-9H-purin-9-yl...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C15H19N5O2S/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,18,19)/t9-,12-,15-/m1/s1
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n/an/an/an/a 1.00E+4n/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2B receptor expressed in CHO cells by cyclic AMP functional assay

ACS Med Chem Lett 9: 516-520 (2010)


Article DOI: 10.1021/ml1001823
BindingDB Entry DOI: 10.7270/Q24T6KCC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%