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PubMed code 16289820

Compile data set for download or QSAR
Found 14 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))		BDBM50177309
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...)
Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1
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 15.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human Adenosine A3 receptor expressed in CHO cells

Bioorg Med Chem Lett 16: 596-601 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.054
BindingDB Entry DOI: 10.7270/Q2BG2NJB
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50177307
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...)
Show SMILES CN(C)C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H20ClIN6O4/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1
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 29n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human Adenosine A3 receptor expressed in CHO cells

Bioorg Med Chem Lett 16: 596-601 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.054
BindingDB Entry DOI: 10.7270/Q2BG2NJB
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Rattus norvegicus)		BDBM50177307
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...)
Show SMILES CN(C)C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H20ClIN6O4/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1
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 286n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to rat Adenosine A3 receptor

Bioorg Med Chem Lett 16: 596-601 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.054
BindingDB Entry DOI: 10.7270/Q2BG2NJB
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50177308
PNG
((2S,3S,4R,5R)-5-[2-dimethylamino-6-(3-iodo-benzyla...)
Show SMILES CN(C)C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(nc12)N(C)C
Show InChI InChI=1S/C21H26IN7O4/c1-27(2)19(32)16-14(30)15(31)20(33-16)29-10-24-13-17(25-21(28(3)4)26-18(13)29)23-9-11-6-5-7-12(22)8-11/h5-8,10,14-16,20,30-31H,9H2,1-4H3,(H,23,25,26)/t14-,15+,16-,20+/m0/s1
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 315n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human Adenosine A3 receptor expressed in CHO cells

Bioorg Med Chem Lett 16: 596-601 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.054
BindingDB Entry DOI: 10.7270/Q2BG2NJB
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Rattus norvegicus)		BDBM50177309
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...)
Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1
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 321n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to rat Adenosine A3 receptor

Bioorg Med Chem Lett 16: 596-601 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.054
BindingDB Entry DOI: 10.7270/Q2BG2NJB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50177307
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...)
Show SMILES CN(C)C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H20ClIN6O4/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1
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 5.87E+3n/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]R-PIA from human Adenosine A1 receptor expressed in CHO cells

Bioorg Med Chem Lett 16: 596-601 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.054
BindingDB Entry DOI: 10.7270/Q2BG2NJB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50177309
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...)
Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1
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 6.22E+3n/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]R-PIA from human Adenosine A1 receptor expressed in CHO cells

Bioorg Med Chem Lett 16: 596-601 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.054
BindingDB Entry DOI: 10.7270/Q2BG2NJB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50177307
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...)
Show SMILES CN(C)C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H20ClIN6O4/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1
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>1.00E+4n/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]CGS21680 from human Adenosine A2A receptor expressed in CHO cells

Bioorg Med Chem Lett 16: 596-601 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.054
BindingDB Entry DOI: 10.7270/Q2BG2NJB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50177308
PNG
((2S,3S,4R,5R)-5-[2-dimethylamino-6-(3-iodo-benzyla...)
Show SMILES CN(C)C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(nc12)N(C)C
Show InChI InChI=1S/C21H26IN7O4/c1-27(2)19(32)16-14(30)15(31)20(33-16)29-10-24-13-17(25-21(28(3)4)26-18(13)29)23-9-11-6-5-7-12(22)8-11/h5-8,10,14-16,20,30-31H,9H2,1-4H3,(H,23,25,26)/t14-,15+,16-,20+/m0/s1
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>1.00E+4n/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]CGS21680 from human Adenosine A2A receptor expressed in CHO cells

Bioorg Med Chem Lett 16: 596-601 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.054
BindingDB Entry DOI: 10.7270/Q2BG2NJB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50177309
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...)
Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1
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>1.00E+4n/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]CGS21680 from human Adenosine A2A receptor expressed in CHO cells

Bioorg Med Chem Lett 16: 596-601 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.054
BindingDB Entry DOI: 10.7270/Q2BG2NJB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50177308
PNG
((2S,3S,4R,5R)-5-[2-dimethylamino-6-(3-iodo-benzyla...)
Show SMILES CN(C)C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(nc12)N(C)C
Show InChI InChI=1S/C21H26IN7O4/c1-27(2)19(32)16-14(30)15(31)20(33-16)29-10-24-13-17(25-21(28(3)4)26-18(13)29)23-9-11-6-5-7-12(22)8-11/h5-8,10,14-16,20,30-31H,9H2,1-4H3,(H,23,25,26)/t14-,15+,16-,20+/m0/s1
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>1.00E+4n/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]R-PIA from human Adenosine A1 receptor expressed in CHO cells

Bioorg Med Chem Lett 16: 596-601 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.054
BindingDB Entry DOI: 10.7270/Q2BG2NJB
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50177307
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...)
Show SMILES CN(C)C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H20ClIN6O4/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Potency against human Adenosine A2B receptor transfected in CHO cells by the stimulation of cAMP production

Bioorg Med Chem Lett 16: 596-601 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.054
BindingDB Entry DOI: 10.7270/Q2BG2NJB
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50177308
PNG
((2S,3S,4R,5R)-5-[2-dimethylamino-6-(3-iodo-benzyla...)
Show SMILES CN(C)C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(nc12)N(C)C
Show InChI InChI=1S/C21H26IN7O4/c1-27(2)19(32)16-14(30)15(31)20(33-16)29-10-24-13-17(25-21(28(3)4)26-18(13)29)23-9-11-6-5-7-12(22)8-11/h5-8,10,14-16,20,30-31H,9H2,1-4H3,(H,23,25,26)/t14-,15+,16-,20+/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Potency against human Adenosine A2B receptor transfected in CHO cells by the stimulation of cAMP production

Bioorg Med Chem Lett 16: 596-601 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.054
BindingDB Entry DOI: 10.7270/Q2BG2NJB
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50177309
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...)
Show SMILES CN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H20ClIN6O3S/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Potency against human Adenosine A2B receptor transfected in CHO cells by the stimulation of cAMP production

Bioorg Med Chem Lett 16: 596-601 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.054
BindingDB Entry DOI: 10.7270/Q2BG2NJB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%