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PubMed code 12109910

Compile data set for download or QSAR
Found 8 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))		BDBM50009263
PNG
((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...)
Show SMILES CC(C)(C)OC(=O)C1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H42N4O7/c1-31(2,3)42-29(39)25-15-10-16-35(25)19-26(36)23(17-21-11-6-4-7-12-21)33-28(38)24(18-27(32)37)34-30(40)41-20-22-13-8-5-9-14-22/h4-9,11-14,23-26,36H,10,15-20H2,1-3H3,(H2,32,37)(H,33,38)(H,34,40)/t23-,24-,25?,26?/m0/s1
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 2.40n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Binding affinity against Human recombinant Adenosine A3 receptor stably transfected in CHO cells using [3H]NECA as radioligand

J Med Chem 45: 3271-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XW4KJP
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50370121
PNG
(CHEMBL607759)
Show SMILES CCNc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C20H21N5O4/c1-2-21-18-15-19(24-14(23-18)9-8-12-6-4-3-5-7-12)25(11-22-15)20-17(28)16(27)13(10-26)29-20/h3-7,11,13,16-17,20,26-28H,2,10H2,1H3,(H,21,23,24)/t13-,16-,17-,20?/m1/s1
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 4.90n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Binding affinity against Human recombinant Adenosine A3 receptor stably transfected in CHO cells using [3H]NECA as radioligand

J Med Chem 45: 3271-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XW4KJP
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50009263
PNG
((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...)
Show SMILES CC(C)(C)OC(=O)C1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H42N4O7/c1-31(2,3)42-29(39)25-15-10-16-35(25)19-26(36)23(17-21-11-6-4-7-12-21)33-28(38)24(18-27(32)37)34-30(40)41-20-22-13-8-5-9-14-22/h4-9,11-14,23-26,36H,10,15-20H2,1-3H3,(H2,32,37)(H,33,38)(H,34,40)/t23-,24-,25?,26?/m0/s1
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 6.40n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand

J Med Chem 45: 3271-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XW4KJP
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50009263
PNG
((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...)
Show SMILES CC(C)(C)OC(=O)C1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H42N4O7/c1-31(2,3)42-29(39)25-15-10-16-35(25)19-26(36)23(17-21-11-6-4-7-12-21)33-28(38)24(18-27(32)37)34-30(40)41-20-22-13-8-5-9-14-22/h4-9,11-14,23-26,36H,10,15-20H2,1-3H3,(H2,32,37)(H,33,38)(H,34,40)/t23-,24-,25?,26?/m0/s1
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 60n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Binding affinity against Human recombinant Adenosine A1 receptor stably transfected in CHO cells using [3H]CCPA as radioligand

J Med Chem 45: 3271-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XW4KJP
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50370121
PNG
(CHEMBL607759)
Show SMILES CCNc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C20H21N5O4/c1-2-21-18-15-19(24-14(23-18)9-8-12-6-4-3-5-7-12)25(11-22-15)20-17(28)16(27)13(10-26)29-20/h3-7,11,13,16-17,20,26-28H,2,10H2,1H3,(H,21,23,24)/t13-,16-,17-,20?/m1/s1
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 1.18E+3n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Binding affinity against Human recombinant Adenosine A1 receptor stably transfected in CHO cells using [3H]CCPA as radioligand

J Med Chem 45: 3271-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XW4KJP
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50370121
PNG
(CHEMBL607759)
Show SMILES CCNc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C20H21N5O4/c1-2-21-18-15-19(24-14(23-18)9-8-12-6-4-3-5-7-12)25(11-22-15)20-17(28)16(27)13(10-26)29-20/h3-7,11,13,16-17,20,26-28H,2,10H2,1H3,(H,21,23,24)/t13-,16-,17-,20?/m1/s1
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 4.45E+3n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand

J Med Chem 45: 3271-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XW4KJP
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50009263
PNG
((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...)
Show SMILES CC(C)(C)OC(=O)C1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H42N4O7/c1-31(2,3)42-29(39)25-15-10-16-35(25)19-26(36)23(17-21-11-6-4-7-12-21)33-28(38)24(18-27(32)37)34-30(40)41-20-22-13-8-5-9-14-22/h4-9,11-14,23-26,36H,10,15-20H2,1-3H3,(H2,32,37)(H,33,38)(H,34,40)/t23-,24-,25?,26?/m0/s1
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n/an/an/an/a 6.10E+3n/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Receptor-stimulated activity in CHO cells stably transfected with Human recombinant Adenosine A2B receptor using [3H]NECA as radioligand

J Med Chem 45: 3271-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XW4KJP
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50370121
PNG
(CHEMBL607759)
Show SMILES CCNc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C20H21N5O4/c1-2-21-18-15-19(24-14(23-18)9-8-12-6-4-3-5-7-12)25(11-22-15)20-17(28)16(27)13(10-26)29-20/h3-7,11,13,16-17,20,26-28H,2,10H2,1H3,(H,21,23,24)/t13-,16-,17-,20?/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Receptor-stimulated activity in CHO cells stably transfected with Human recombinant Adenosine A2B receptor using [3H]NECA as radioligand

J Med Chem 45: 3271-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XW4KJP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%