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PubMed code 15771447

Compile data set for download or QSAR
Found 24 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 A1


(Homo sapiens (Human))		BDBM50163448
PNG
(2-Amino-6-(2-hydroxy-ethylsulfanyl)-4-(3-methoxy-p...)
Show SMILES COc1cccc(c1)-c1c(C#N)c(N)nc(SCCO)c1C#N
Show InChI InChI=1S/C16H14N4O2S/c1-22-11-4-2-3-10(7-11)14-12(8-17)15(19)20-16(13(14)9-18)23-6-5-21/h2-4,7,21H,5-6H2,1H3,(H2,19,20)
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PubMed
 4.30n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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PubMed
 6.10n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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PubMed
 10n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50163463
PNG
(2-Amino-4-benzo[1,3]dioxol-5-yl-6-(2-hydroxy-ethyl...)
Show SMILES Nc1nc(SCCO)c(C#N)c(-c2ccc3OCOc3c2)c1C#N
Show InChI InChI=1S/C16H12N4O3S/c17-6-10-14(9-1-2-12-13(5-9)23-8-22-12)11(7-18)16(20-15(10)19)24-4-3-21/h1-2,5,21H,3-4,8H2,(H2,19,20)
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PubMed
 11n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50163449
PNG
(2-Amino-6-(2-hydroxy-ethylsulfanyl)-4-(3-hydroxy-p...)
Show SMILES Nc1nc(SCCO)c(C#N)c(-c2cccc(O)c2)c1C#N
Show InChI InChI=1S/C15H12N4O2S/c16-7-11-13(9-2-1-3-10(21)6-9)12(8-17)15(19-14(11)18)22-5-4-20/h1-3,6,20-21H,4-5H2,(H2,18,19)
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 12n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50163460
PNG
(2-Amino-6-(2-hydroxy-ethylsulfanyl)-4-(3-trifluoro...)
Show SMILES Nc1nc(SCCO)c(C#N)c(-c2cccc(c2)C(F)(F)F)c1C#N
Show InChI InChI=1S/C16H11F3N4OS/c17-16(18,19)10-3-1-2-9(6-10)13-11(7-20)14(22)23-15(12(13)8-21)25-5-4-24/h1-3,6,24H,4-5H2,(H2,22,23)
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 14n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50163455
PNG
(2-Amino-6-(2-hydroxy-ethylsulfanyl)-4-phenyl-pyrid...)
Show SMILES Nc1nc(SCCO)c(C#N)c(-c2ccccc2)c1C#N
Show InChI InChI=1S/C15H12N4OS/c16-8-11-13(10-4-2-1-3-5-10)12(9-17)15(19-14(11)18)21-7-6-20/h1-5,20H,6-7H2,(H2,18,19)
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 15n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50163456
PNG
(2-Amino-6-(2-hydroxy-ethylsulfanyl)-4-(4-hydroxy-p...)
Show SMILES Nc1nc(SCCO)c(C#N)c(-c2ccc(O)cc2)c1C#N
Show InChI InChI=1S/C15H12N4O2S/c16-7-11-13(9-1-3-10(21)4-2-9)12(8-17)15(19-14(11)18)22-6-5-20/h1-4,20-21H,5-6H2,(H2,18,19)
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 23n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50163457
PNG
(2-Amino-6-(2-hydroxy-ethylsulfanyl)-4-(3-trifluoro...)
Show SMILES Nc1nc(SCCO)c(C#N)c(-c2cccc(OC(F)(F)F)c2)c1C#N
Show InChI InChI=1S/C16H11F3N4O2S/c17-16(18,19)25-10-3-1-2-9(6-10)13-11(7-20)14(22)23-15(12(13)8-21)26-5-4-24/h1-3,6,24H,4-5H2,(H2,22,23)
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 30n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50163450
PNG
(2-Amino-4-(4-difluoromethoxy-phenyl)-6-(2-hydroxy-...)
Show SMILES Nc1nc(SCCO)c(C#N)c(-c2ccc(OC(F)F)cc2)c1C#N
Show InChI InChI=1S/C16H12F2N4O2S/c17-16(18)24-10-3-1-9(2-4-10)13-11(7-19)14(21)22-15(12(13)8-20)25-6-5-23/h1-4,16,23H,5-6H2,(H2,21,22)
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 34n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50163453
PNG
(2-Amino-4-(3-difluoromethoxy-phenyl)-6-(2-hydroxy-...)
Show SMILES Nc1nc(SCCO)c(C#N)c(-c2cccc(OC(F)F)c2)c1C#N
Show InChI InChI=1S/C16H12F2N4O2S/c17-16(18)24-10-3-1-2-9(6-10)13-11(7-19)14(21)22-15(12(13)8-20)25-5-4-23/h1-3,6,16,23H,4-5H2,(H2,21,22)
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 40n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50163452
PNG
(2-Amino-4-(3-fluoro-phenyl)-6-(2-hydroxy-ethylsulf...)
Show SMILES Nc1nc(SCCO)c(C#N)c(-c2cccc(F)c2)c1C#N
Show InChI InChI=1S/C15H11FN4OS/c16-10-3-1-2-9(6-10)13-11(7-17)14(19)20-15(12(13)8-18)22-5-4-21/h1-3,6,21H,4-5H2,(H2,19,20)
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 40n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50163464
PNG
(2-Amino-6-(2-hydroxy-ethylsulfanyl)-4-(4-methoxy-p...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(N)nc(SCCO)c1C#N
Show InChI InChI=1S/C16H14N4O2S/c1-22-11-4-2-10(3-5-11)14-12(8-17)15(19)20-16(13(14)9-18)23-7-6-21/h2-5,21H,6-7H2,1H3,(H2,19,20)
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 41n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50163451
PNG
(2-Amino-6-(2-hydroxy-ethylsulfanyl)-4-p-tolyl-pyri...)
Show SMILES Cc1ccc(cc1)-c1c(C#N)c(N)nc(SCCO)c1C#N
Show InChI InChI=1S/C16H14N4OS/c1-10-2-4-11(5-3-10)14-12(8-17)15(19)20-16(13(14)9-18)22-7-6-21/h2-5,21H,6-7H2,1H3,(H2,19,20)
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 49n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50163459
PNG
(2-Amino-4-(4-fluoro-phenyl)-6-(2-hydroxy-ethylsulf...)
Show SMILES Nc1nc(SCCO)c(C#N)c(-c2ccc(F)cc2)c1C#N
Show InChI InChI=1S/C15H11FN4OS/c16-10-3-1-9(2-4-10)13-11(7-17)14(19)20-15(12(13)8-18)22-6-5-21/h1-4,21H,5-6H2,(H2,19,20)
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 81n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50163462
PNG
(2-Amino-6-(2-hydroxy-ethylsulfanyl)-4-m-tolyl-pyri...)
Show SMILES Cc1cccc(c1)-c1c(C#N)c(N)nc(SCCO)c1C#N
Show InChI InChI=1S/C16H14N4OS/c1-10-3-2-4-11(7-10)14-12(8-17)15(19)20-16(13(14)9-18)22-6-5-21/h2-4,7,21H,5-6H2,1H3,(H2,19,20)
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 81n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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 129n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]-ZM 241385 binding to human adenosine A2A receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50163454
PNG
(2-Amino-6-(2-hydroxy-ethylsulfanyl)-4-(4-trifluoro...)
Show SMILES Nc1nc(SCCO)c(C#N)c(-c2ccc(cc2)C(F)(F)F)c1C#N
Show InChI InChI=1S/C16H11F3N4OS/c17-16(18,19)10-3-1-9(2-4-10)13-11(7-20)14(22)23-15(12(13)8-21)25-6-5-24/h1-4,24H,5-6H2,(H2,22,23)
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 150n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50163461
PNG
(2-Amino-6-(2-hydroxy-ethylsulfanyl)-4-(4-trifluoro...)
Show SMILES Nc1nc(SCCO)c(C#N)c(-c2ccc(OC(F)(F)F)cc2)c1C#N
Show InChI InChI=1S/C16H11F3N4O2S/c17-16(18,19)25-10-3-1-9(2-4-10)13-11(7-20)14(22)23-15(12(13)8-21)26-6-5-24/h1-4,24H,5-6H2,(H2,22,23)
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 156n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50163458
PNG
(2-Amino-4-(4-dimethylamino-phenyl)-6-(2-hydroxy-et...)
Show SMILES CN(C)c1ccc(cc1)-c1c(C#N)c(N)nc(SCCO)c1C#N
Show InChI InChI=1S/C17H17N5OS/c1-22(2)12-5-3-11(4-6-12)15-13(9-18)16(20)21-17(14(15)10-19)24-8-7-23/h3-6,23H,7-8H2,1-2H3,(H2,20,21)
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 245n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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 281n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [125I]-AB-MECA binding to human adenosine A3 receptor expressed in HEK 293 cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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 790n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]-ZM 241385 binding to human adenosine A2A receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50009698
PNG
(CHEMBL48278 | Cyclopentyl-(9-methyl-9H-purin-6-yl)...)
Show SMILES Cn1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C11H15N5/c1-16-7-14-9-10(12-6-13-11(9)16)15-8-4-2-3-5-8/h6-8H,2-5H2,1H3,(H,12,13,15)
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 1.08E+3n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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 1.70E+3n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by PDSP Ki Database


Assay Description
Displacement of [125I]-AB-MECA binding to human adenosine A3 receptor expressed in HEK 293 cells

J Med Chem 48: 2045-53 (2005)


Article DOI: 10.1021/jm049597+
BindingDB Entry DOI: 10.7270/Q28P6188
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%