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PubMed code 18189346

Compile data set for download or QSAR
Found 21 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 A2a


(Homo sapiens (Human))		BDBM21174
PNG
(CHEMBL398272 | N-[2-(furan-2-yl)-6-(1,3-thiazol-2-...)
Show SMILES CN1CCN(CC(=O)Nc2cc(nc(n2)-c2ccco2)-c2nccs2)CC1
Show InChI InChI=1S/C18H20N6O2S/c1-23-5-7-24(8-6-23)12-16(25)21-15-11-13(18-19-4-10-27-18)20-17(22-15)14-3-2-9-26-14/h2-4,9-11H,5-8,12H2,1H3,(H,20,21,22,25)
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PubMed
 0.900n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50232156
PNG
(CHEMBL252345 | N-(2-furan-2-yl-6-pyrazol-1-yl-pyri...)
Show SMILES O=C(CN1CCOCC1)Nc1cc(nc(n1)-c1ccco1)-n1cccn1
Show InChI InChI=1S/C17H18N6O3/c24-16(12-22-6-9-25-10-7-22)19-14-11-15(23-5-2-4-18-23)21-17(20-14)13-3-1-8-26-13/h1-5,8,11H,6-7,9-10,12H2,(H,19,20,21,24)
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 1.60n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
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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 1.60n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293 cells

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM21175
PNG
(CHEMBL252171 | N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)...)
Show SMILES CN1CCN(CC(=O)Nc2cc(nc(n2)-c2ccco2)-n2nc(C)cc2C)CC1
Show InChI InChI=1S/C20H25N7O2/c1-14-11-15(2)27(24-14)18-12-17(22-20(23-18)16-5-4-10-29-16)21-19(28)13-26-8-6-25(3)7-9-26/h4-5,10-12H,6-9,13H2,1-3H3,(H,21,22,23,28)
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 2n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50176050
PNG
(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
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 2n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from rat recombinant adenosine A2A receptor expressed in CHO cells

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM21172
PNG
(CHEMBL251975 | N-[2-(furan-2-yl)-6-(1H-pyrazol-1-y...)
Show SMILES CN1CCN(CC(=O)Nc2cc(nc(n2)-c2ccco2)-n2cccn2)CC1
Show InChI InChI=1S/C18H21N7O2/c1-23-7-9-24(10-8-23)13-17(26)20-15-12-16(25-6-3-5-19-25)22-18(21-15)14-4-2-11-27-14/h2-6,11-12H,7-10,13H2,1H3,(H,20,21,22,26)
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 2.70n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50232155
PNG
(2-(2-furyl)-6-(1H-pyrazol-1-yl)pyrimidin-4-amine |...)
Show SMILES Nc1cc(nc(n1)-c1ccco1)-n1cccn1
Show InChI InChI=1S/C11H9N5O/c12-9-7-10(16-5-2-4-13-16)15-11(14-9)8-3-1-6-17-8/h1-7H,(H2,12,14,15)
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 2.90n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50232157
PNG
(2-dimethylamino-N-(2-furan-2-yl-6-pyrazol-1-yl-pyr...)
Show SMILES CN(C)CC(=O)Nc1cc(nc(n1)-c1ccco1)-n1cccn1
Show InChI InChI=1S/C15H16N6O2/c1-20(2)10-14(22)17-12-9-13(21-7-4-6-16-21)19-15(18-12)11-5-3-8-23-11/h3-9H,10H2,1-2H3,(H,17,18,19,22)
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 5.20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50176050
PNG
(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
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 6n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50232154
PNG
(CHEMBL401321 | N-(2-(furan-2-yl)-6-(1H-pyrazol-1-y...)
Show SMILES CC(=O)Nc1cc(nc(n1)-c1ccco1)-n1cccn1
Show InChI InChI=1S/C13H11N5O2/c1-9(19)15-11-8-12(18-6-3-5-14-18)17-13(16-11)10-4-2-7-20-10/h2-8H,1H3,(H,15,16,17,19)
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 9.20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293 cells

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM21174
PNG
(CHEMBL398272 | N-[2-(furan-2-yl)-6-(1,3-thiazol-2-...)
Show SMILES CN1CCN(CC(=O)Nc2cc(nc(n2)-c2ccco2)-c2nccs2)CC1
Show InChI InChI=1S/C18H20N6O2S/c1-23-5-7-24(8-6-23)12-16(25)21-15-11-13(18-19-4-10-27-18)20-17(22-15)14-3-2-9-26-14/h2-4,9-11H,5-8,12H2,1H3,(H,20,21,22,25)
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 11n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from rat recombinant adenosine A2A receptor expressed in CHO cells

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM21175
PNG
(CHEMBL252171 | N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)...)
Show SMILES CN1CCN(CC(=O)Nc2cc(nc(n2)-c2ccco2)-n2nc(C)cc2C)CC1
Show InChI InChI=1S/C20H25N7O2/c1-14-11-15(2)27(24-14)18-12-17(22-20(23-18)16-5-4-10-29-16)21-19(28)13-26-8-6-25(3)7-9-26/h4-5,10-12H,6-9,13H2,1-3H3,(H,21,22,23,28)
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 14n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from rat recombinant adenosine A2A receptor expressed in CHO cells

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM21172
PNG
(CHEMBL251975 | N-[2-(furan-2-yl)-6-(1H-pyrazol-1-y...)
Show SMILES CN1CCN(CC(=O)Nc2cc(nc(n2)-c2ccco2)-n2cccn2)CC1
Show InChI InChI=1S/C18H21N7O2/c1-23-7-9-24(10-8-23)13-17(26)20-15-12-16(25-6-3-5-19-25)22-18(21-15)14-4-2-11-27-14/h2-6,11-12H,7-10,13H2,1H3,(H,20,21,22,26)
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 26n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from rat recombinant adenosine A2A receptor expressed in CHO cells

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50232157
PNG
(2-dimethylamino-N-(2-furan-2-yl-6-pyrazol-1-yl-pyr...)
Show SMILES CN(C)CC(=O)Nc1cc(nc(n1)-c1ccco1)-n1cccn1
Show InChI InChI=1S/C15H16N6O2/c1-20(2)10-14(22)17-12-9-13(21-7-4-6-16-21)19-15(18-12)11-5-3-8-23-11/h3-9H,10H2,1-2H3,(H,17,18,19,22)
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 28n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293 cells

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM21172
PNG
(CHEMBL251975 | N-[2-(furan-2-yl)-6-(1H-pyrazol-1-y...)
Show SMILES CN1CCN(CC(=O)Nc2cc(nc(n2)-c2ccco2)-n2cccn2)CC1
Show InChI InChI=1S/C18H21N7O2/c1-23-7-9-24(10-8-23)13-17(26)20-15-12-16(25-6-3-5-19-25)22-18(21-15)14-4-2-11-27-14/h2-6,11-12H,7-10,13H2,1H3,(H,20,21,22,26)
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 35n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]MRS1754 from human adenosine A2B receptor

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50232155
PNG
(2-(2-furyl)-6-(1H-pyrazol-1-yl)pyrimidin-4-amine |...)
Show SMILES Nc1cc(nc(n1)-c1ccco1)-n1cccn1
Show InChI InChI=1S/C11H9N5O/c12-9-7-10(16-5-2-4-13-16)15-11(14-9)8-3-1-6-17-8/h1-7H,(H2,12,14,15)
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 56n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293 cells

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50232156
PNG
(CHEMBL252345 | N-(2-furan-2-yl-6-pyrazol-1-yl-pyri...)
Show SMILES O=C(CN1CCOCC1)Nc1cc(nc(n1)-c1ccco1)-n1cccn1
Show InChI InChI=1S/C17H18N6O3/c24-16(12-22-6-9-25-10-7-22)19-14-11-15(23-5-2-4-18-23)21-17(20-14)13-3-1-8-26-13/h1-5,8,11H,6-7,9-10,12H2,(H,19,20,21,24)
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 63n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293 cells

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM21174
PNG
(CHEMBL398272 | N-[2-(furan-2-yl)-6-(1,3-thiazol-2-...)
Show SMILES CN1CCN(CC(=O)Nc2cc(nc(n2)-c2ccco2)-c2nccs2)CC1
Show InChI InChI=1S/C18H20N6O2S/c1-23-5-7-24(8-6-23)12-16(25)21-15-11-13(18-19-4-10-27-18)20-17(22-15)14-3-2-9-26-14/h2-4,9-11H,5-8,12H2,1H3,(H,20,21,22,25)
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 218n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293 cells

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM21172
PNG
(CHEMBL251975 | N-[2-(furan-2-yl)-6-(1H-pyrazol-1-y...)
Show SMILES CN1CCN(CC(=O)Nc2cc(nc(n2)-c2ccco2)-n2cccn2)CC1
Show InChI InChI=1S/C18H21N7O2/c1-23-7-9-24(10-8-23)13-17(26)20-15-12-16(25-6-3-5-19-25)22-18(21-15)14-4-2-11-27-14/h2-6,11-12H,7-10,13H2,1H3,(H,20,21,22,26)
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 266n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293 cells

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM21172
PNG
(CHEMBL251975 | N-[2-(furan-2-yl)-6-(1H-pyrazol-1-y...)
Show SMILES CN1CCN(CC(=O)Nc2cc(nc(n2)-c2ccco2)-n2cccn2)CC1
Show InChI InChI=1S/C18H21N7O2/c1-23-7-9-24(10-8-23)13-17(26)20-15-12-16(25-6-3-5-19-25)22-18(21-15)14-4-2-11-27-14/h2-6,11-12H,7-10,13H2,1H3,(H,20,21,22,26)
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 660n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM21175
PNG
(CHEMBL252171 | N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)...)
Show SMILES CN1CCN(CC(=O)Nc2cc(nc(n2)-c2ccco2)-n2nc(C)cc2C)CC1
Show InChI InChI=1S/C20H25N7O2/c1-14-11-15(2)27(24-14)18-12-17(22-20(23-18)16-5-4-10-29-16)21-19(28)13-26-8-6-25(3)7-9-26/h4-5,10-12H,6-9,13H2,1-3H3,(H,21,22,23,28)
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 1.73E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293 cells

J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%