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Compile Data Set for Download or QSAR

Found 80 hits Enz. Inhib. hit(s) with all data for entry = 50038642   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202775
PNG
(8-(furan-2-yl)-3-(2-(4-(4-methoxyphenyl)piperazin-...)
Show SMILES COc1ccc(cc1)N1CCN(CCn2cnc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C23H25N9O2/c1-33-17-6-4-16(5-7-17)30-11-8-29(9-12-30)10-13-31-15-25-19-21(31)27-23(24)32-22(19)26-20(28-32)18-3-2-14-34-18/h2-7,14-15H,8-13H2,1H3,(H2,24,27)
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0.100n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108022
PNG
(4-(2-(5-amino-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,...)
Show SMILES Nc1nc2n(CCc3ccc(cc3)S(=O)(=O)N(CCO)CCO)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H24N8O5S/c23-22-26-20-17(21-25-19(27-30(21)22)18-2-1-13-35-18)14-24-29(20)8-7-15-3-5-16(6-4-15)36(33,34)28(9-11-31)10-12-32/h1-6,13-14,31-32H,7-12H2,(H2,23,26)
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0.120n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50156616
PNG
((7RS,9aRS)-5-[7-(3-fluoro-phenoxymethyl)-octahydro...)
Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](COc3cccc(F)c3)CC[C@H]2C1
Show InChI InChI=1S/C23H25FN8O2/c24-16-3-1-4-18(11-16)34-14-15-6-7-17-13-31(9-8-30(17)12-15)22-27-21(25)32-23(28-22)26-20(29-32)19-5-2-10-33-19/h1-5,10-11,15,17H,6-9,12-14H2,(H2,25,26,27,28,29)/t15-,17-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50004566
PNG
(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinaz...)
Show SMILES Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)
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0.400n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50262049
PNG
(CHEMBL469026 | tert-butyl 4-(3-(5-amino-2-(furan-2...)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)c1cccc(c1)-c1cc2nc(nn2c(N)n1)-c1ccco1
Show InChI InChI=1S/C24H27N7O3/c1-24(2,3)34-23(32)30-11-9-29(10-12-30)17-7-4-6-16(14-17)18-15-20-27-21(19-8-5-13-33-19)28-31(20)22(25)26-18/h4-8,13-15H,9-12H2,1-3H3,(H2,25,26)
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0.5n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50048466
PNG
(2-(furan-2-yl)-7-phenethyl-7H-pyrazolo[4,3-e][1,2,...)
Show SMILES Nc1nc2n(CCc3ccccc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)
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0.600n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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0.800n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50161341
PNG
(4-(5-Bromo-furan-2-yl)-8-isopropyl-5H-indeno[1,2-d...)
Show SMILES CC(C)c1ccc2Cc3c(nc(N)nc3-c3ccc(Br)o3)-c2c1
Show InChI InChI=1S/C18H16BrN3O/c1-9(2)10-3-4-11-8-13-16(12(11)7-10)21-18(20)22-17(13)14-5-6-15(19)23-14/h3-7,9H,8H2,1-2H3,(H2,20,21,22)
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0.800n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50262441
PNG
(2-Amino-4,6-di-furan-2-yl-nicotinonitrile | CHEMBL...)
Show SMILES Nc1nc(cc(-c2ccco2)c1C#N)-c1ccco1
Show InChI InChI=1S/C14H9N3O2/c15-8-10-9(12-3-1-5-18-12)7-11(17-14(10)16)13-4-2-6-19-13/h1-7H,(H2,16,17)
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1n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


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


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50173176
PNG
(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin...)
Show SMILES Nc1nc(cn2nc(nc12)-c1ccco1)C(=O)NCCc1ccc(O)cc1
Show InChI InChI=1S/C18H16N6O3/c19-15-17-22-16(14-2-1-9-27-14)23-24(17)10-13(21-15)18(26)20-8-7-11-3-5-12(25)6-4-11/h1-6,9-10,25H,7-8H2,(H2,19,21)(H,20,26)
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1n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50159713
PNG
(4-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyra...)
Show SMILES CC(O)(Cc1ccncc1)C#Cc1cn2nc(nc2c(N)n1)-c1ccco1
Show InChI InChI=1S/C19H16N6O2/c1-19(26,11-13-5-8-21-9-6-13)7-4-14-12-25-18(16(20)22-14)23-17(24-25)15-3-2-10-27-15/h2-3,5-6,8-10,12,26H,11H2,1H3,(H2,20,22)
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1.10n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50239036
PNG
(2-amino-N-benzyl-6-(furan-2-yl)-9H-purine-9-carbox...)
Show SMILES Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccccc3)c2n1
Show InChI InChI=1S/C17H14N6O2/c18-16-21-13(12-7-4-8-25-12)14-15(22-16)23(10-20-14)17(24)19-9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,19,24)(H2,18,21,22)
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1.10n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50125912
PNG
(2-Furan-2-yl-8-methyl-9-methylsulfanyl-8H-pyrazolo...)
Show SMILES CSc1n(C)nc2nc(N)n3nc(nc3c12)-c1ccco1
Show InChI InChI=1S/C12H11N7OS/c1-18-11(21-2)7-9(16-18)15-12(13)19-10(7)14-8(17-19)6-4-3-5-20-6/h3-5H,1-2H3,(H2,13,15,16)
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1.20n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50262436
PNG
(2-Amino-4-thiophen-2-yl-6-furan-2-yl-nicotinonitri...)
Show SMILES Nc1nc(cc(-c2cccs2)c1C#N)-c1ccco1
Show InChI InChI=1S/C14H9N3OS/c15-8-10-9(13-4-2-6-19-13)7-11(17-14(10)16)12-3-1-5-18-12/h1-7H,(H2,16,17)
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1.40n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


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


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50238959
PNG
(2-isopropyl-4-(thiazol-2-yl)thieno[3,2-d]pyrimidin...)
Show SMILES CC(C)c1nc(-c2nccs2)c2sccc2n1
Show InChI InChI=1S/C12H11N3S2/c1-7(2)11-14-8-3-5-16-10(8)9(15-11)12-13-4-6-17-12/h3-7H,1-2H3
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1.40n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50262150
PNG
(5-(((R)-1-((2-chloropyridin-4-yl)methyl)pyrrolidin...)
Show SMILES Nc1nc(CN[C@H]2CCCN2Cc2ccnc(Cl)c2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C19H20ClN9O/c20-14-9-12(5-6-22-14)11-28-7-1-4-16(28)23-10-15-24-18(21)29-19(25-15)26-17(27-29)13-3-2-8-30-13/h2-3,5-6,8-9,16,23H,1,4,7,10-11H2,(H2,21,24,25,26,27)/t16-/m1/s1
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4n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50169338
PNG
(2-(furan-2-yl)-7-(2-methoxyphenyl)-[1,2,4]triazolo...)
Show SMILES COc1ccccc1-c1cc2nc(nn2c(N)n1)-c1ccco1
Show InChI InChI=1S/C16H13N5O2/c1-22-12-6-3-2-5-10(12)11-9-14-19-15(13-7-4-8-23-13)20-21(14)16(17)18-11/h2-9H,1H3,(H2,17,18)
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4.30n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50262388
PNG
(2-Amino-4-furan-2-yl-6-phenyl-nicotinonitrile | CH...)
Show SMILES Nc1nc(cc(-c2ccco2)c1C#N)-c1ccccc1
Show InChI InChI=1S/C16H11N3O/c17-10-13-12(15-7-4-8-20-15)9-14(19-16(13)18)11-5-2-1-3-6-11/h1-9H,(H2,18,19)
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5.80n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
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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6.10n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50086152
PNG
(4-Amino-6-benzylamino-2-phenyl-2H-[1,2,4]triazolo[...)
Show SMILES Nc1nc2c(NCc3ccccc3)cccc2n2c1nn(-c1ccccc1)c2=O
Show InChI InChI=1S/C22H18N6O/c23-20-21-26-28(16-10-5-2-6-11-16)22(29)27(21)18-13-7-12-17(19(18)25-20)24-14-15-8-3-1-4-9-15/h1-13,24H,14H2,(H2,23,25)
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6.5n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50176058
PNG
(2-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-...)
Show SMILES CCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
Show InChI InChI=1S/C12H16N8/c1-3-4-5-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-6-7-15-20/h6-7H,3-5H2,1-2H3,(H2,13,16,17)
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6.60n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50262325
PNG
(2-Amino-4-benzo[1,3]dioxol-5-yl-6-phenyl-nicotinon...)
Show SMILES Nc1nc(cc(-c2ccc3OCOc3c2)c1C#N)-c1ccccc1
Show InChI InChI=1S/C19H13N3O2/c20-10-15-14(13-6-7-17-18(8-13)24-11-23-17)9-16(22-19(15)21)12-4-2-1-3-5-12/h1-9H,11H2,(H2,21,22)
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7n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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7.80n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
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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10n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50262266
PNG
(2-Amino-4-benzo[1,3]dioxol-5-yl-6-furan-2-yl-nicot...)
Show SMILES Nc1nc(cc(-c2ccc3OCOc3c2)c1C#N)-c1ccco1
Show InChI InChI=1S/C17H11N3O3/c18-8-12-11(10-3-4-15-16(6-10)23-9-22-15)7-13(20-17(12)19)14-2-1-5-21-14/h1-7H,9H2,(H2,19,20)
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11n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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11n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in HEK293 cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50262202
PNG
(2-Amino-6-furan-2-yl-4-phenyl-nicotinonitrile | CH...)
Show SMILES Nc1nc(cc(-c2ccccc2)c1C#N)-c1ccco1
Show InChI InChI=1S/C16H11N3O/c17-10-13-12(11-5-2-1-3-6-11)9-14(19-16(13)18)15-7-4-8-20-15/h1-9H,(H2,18,19)
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11n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


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


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50262437
PNG
(2-Amino-4-phenyl-6-thiophen-2-yl-nicotinonitrile |...)
Show SMILES Nc1nc(cc(-c2ccccc2)c1C#N)-c1cccs1
Show InChI InChI=1S/C16H11N3S/c17-10-13-12(11-5-2-1-3-6-11)9-14(19-16(13)18)15-7-4-8-20-15/h1-9H,(H2,18,19)
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12n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50262441
PNG
(2-Amino-4,6-di-furan-2-yl-nicotinonitrile | CHEMBL...)
Show SMILES Nc1nc(cc(-c2ccco2)c1C#N)-c1ccco1
Show InChI InChI=1S/C14H9N3O2/c15-8-10-9(12-3-1-5-18-12)7-11(17-14(10)16)13-4-2-6-19-13/h1-7H,(H2,16,17)
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12n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50262439
PNG
(2-Amino-4-furan-2-yl-6-thiophen-2-yl-nicotinonitri...)
Show SMILES Nc1nc(cc(-c2ccco2)c1C#N)-c1cccs1
Show InChI InChI=1S/C14H9N3OS/c15-8-10-9(12-3-1-5-18-12)7-11(17-14(10)16)13-4-2-6-19-13/h1-7H,(H2,16,17)
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12n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


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


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50262323
PNG
(2-Amino-4,6-diphenyl-nicotinonitrile | CHEMBL46738...)
Show SMILES Nc1nc(cc(-c2ccccc2)c1C#N)-c1ccccc1
Show InChI InChI=1S/C18H13N3/c19-12-16-15(13-7-3-1-4-8-13)11-17(21-18(16)20)14-9-5-2-6-10-14/h1-11H,(H2,20,21)
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14n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50262386
PNG
(2-Amino-4-[3-(methyl)phenyl]-6-phenyl-3-pyridineca...)
Show SMILES Cc1cccc(c1)-c1cc(nc(N)c1C#N)-c1ccccc1
Show InChI InChI=1S/C19H15N3/c1-13-6-5-9-15(10-13)16-11-18(14-7-3-2-4-8-14)22-19(21)17(16)12-20/h2-11H,1H3,(H2,21,22)
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15n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50262498
PNG
(2-Amino-4-(5-methyl-furan-2-yl)-6-furan-2-yl-nicot...)
Show SMILES Cc1ccc(o1)-c1cc(nc(N)c1C#N)-c1ccco1
Show InChI InChI=1S/C15H11N3O2/c1-9-4-5-13(20-9)10-7-12(14-3-2-6-19-14)18-15(17)11(10)8-16/h2-7H,1H3,(H2,17,18)
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15n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


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


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50262388
PNG
(2-Amino-4-furan-2-yl-6-phenyl-nicotinonitrile | CH...)
Show SMILES Nc1nc(cc(-c2ccco2)c1C#N)-c1ccccc1
Show InChI InChI=1S/C16H11N3O/c17-10-13-12(15-7-4-8-20-15)9-14(19-16(13)18)11-5-2-1-3-6-11/h1-9H,(H2,18,19)
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19n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


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


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50139713
PNG
(3-(3,4-Dimethyl-benzyl)-5-(3-methoxy-phenyl)-1H-[1...)
Show SMILES COc1cccc(c1)-c1nnc(Cc2ccc(C)c(C)c2)[nH]1
Show InChI InChI=1S/C18H19N3O/c1-12-7-8-14(9-13(12)2)10-17-19-18(21-20-17)15-5-4-6-16(11-15)22-3/h4-9,11H,10H2,1-3H3,(H,19,20,21)
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20n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50262440
PNG
(2-Amino-6-phenyl-4-thiophen-2-yl-nicotinonitrile |...)
Show SMILES Nc1nc(cc(-c2cccs2)c1C#N)-c1ccccc1
Show InChI InChI=1S/C16H11N3S/c17-10-13-12(15-7-4-8-20-15)9-14(19-16(13)18)11-5-2-1-3-6-11/h1-9H,(H2,18,19)
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22n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50262266
PNG
(2-Amino-4-benzo[1,3]dioxol-5-yl-6-furan-2-yl-nicot...)
Show SMILES Nc1nc(cc(-c2ccc3OCOc3c2)c1C#N)-c1ccco1
Show InChI InChI=1S/C17H11N3O3/c18-8-12-11(10-3-4-15-16(6-10)23-9-22-15)7-13(20-17(12)19)14-2-1-5-21-14/h1-7H,9H2,(H2,19,20)
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26n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


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


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50262436
PNG
(2-Amino-4-thiophen-2-yl-6-furan-2-yl-nicotinonitri...)
Show SMILES Nc1nc(cc(-c2cccs2)c1C#N)-c1ccco1
Show InChI InChI=1S/C14H9N3OS/c15-8-10-9(13-4-2-6-19-13)7-11(17-14(10)16)12-3-1-5-18-12/h1-7H,(H2,16,17)
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28n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50262202
PNG
(2-Amino-6-furan-2-yl-4-phenyl-nicotinonitrile | CH...)
Show SMILES Nc1nc(cc(-c2ccccc2)c1C#N)-c1ccco1
Show InChI InChI=1S/C16H11N3O/c17-10-13-12(11-5-2-1-3-6-11)9-14(19-16(13)18)15-7-4-8-20-15/h1-9H,(H2,18,19)
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28n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50262439
PNG
(2-Amino-4-furan-2-yl-6-thiophen-2-yl-nicotinonitri...)
Show SMILES Nc1nc(cc(-c2ccco2)c1C#N)-c1cccs1
Show InChI InChI=1S/C14H9N3OS/c15-8-10-9(12-3-1-5-18-12)7-11(17-14(10)16)13-4-2-6-19-13/h1-7H,(H2,16,17)
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29n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50262435
PNG
(2-Amino-4,6-di-thiophen-2-yl-nicotinonitrile | CHE...)
Show SMILES Nc1nc(cc(-c2cccs2)c1C#N)-c1cccs1
Show InChI InChI=1S/C14H9N3S2/c15-8-10-9(12-3-1-5-18-12)7-11(17-14(10)16)13-4-2-6-19-13/h1-7H,(H2,16,17)
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32n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


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


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50262205
PNG
(2-Amino-4-(4-methoxy-phenyl)-6-furan-2-yl-nicotino...)
Show SMILES COc1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccco1
Show InChI InChI=1S/C17H13N3O2/c1-21-12-6-4-11(5-7-12)13-9-15(16-3-2-8-22-16)20-17(19)14(13)10-18/h2-9H,1H3,(H2,19,20)
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34n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50262326
PNG
(2-Amino-6-phenyl-4-(3-trifluoromethoxy-phenyl)-nic...)
Show SMILES Nc1nc(cc(-c2cccc(OC(F)(F)F)c2)c1C#N)-c1ccccc1
Show InChI InChI=1S/C19H12F3N3O/c20-19(21,22)26-14-8-4-7-13(9-14)15-10-17(12-5-2-1-3-6-12)25-18(24)16(15)11-23/h1-10H,(H2,24,25)
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34n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50262441
PNG
(2-Amino-4,6-di-furan-2-yl-nicotinonitrile | CHEMBL...)
Show SMILES Nc1nc(cc(-c2ccco2)c1C#N)-c1ccco1
Show InChI InChI=1S/C14H9N3O2/c15-8-10-9(12-3-1-5-18-12)7-11(17-14(10)16)13-4-2-6-19-13/h1-7H,(H2,16,17)
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34n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]MRS1754 from human adenosine A2B receptor expressed in CHO cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50262205
PNG
(2-Amino-4-(4-methoxy-phenyl)-6-furan-2-yl-nicotino...)
Show SMILES COc1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccco1
Show InChI InChI=1S/C17H13N3O2/c1-21-12-6-4-11(5-7-12)13-9-15(16-3-2-8-22-16)20-17(19)14(13)10-18/h2-9H,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 ChEMBL


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


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50262267
PNG
(2-Amino-4-(4-hydroxy-phenyl)-6-furan-2-yl-nicotino...)
Show SMILES Nc1nc(cc(-c2ccc(O)cc2)c1C#N)-c1ccco1
Show InChI InChI=1S/C16H11N3O2/c17-9-13-12(10-3-5-11(20)6-4-10)8-14(19-16(13)18)15-2-1-7-21-15/h1-8,20H,(H2,18,19)
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41n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


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


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50262435
PNG
(2-Amino-4,6-di-thiophen-2-yl-nicotinonitrile | CHE...)
Show SMILES Nc1nc(cc(-c2cccs2)c1C#N)-c1cccs1
Show InChI InChI=1S/C14H9N3S2/c15-8-10-9(12-3-1-5-18-12)7-11(17-14(10)16)13-4-2-6-19-13/h1-7H,(H2,16,17)
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43n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50262203
PNG
(2-Amino-4-(4-chloro-phenyl)-6-furan-2-yl-nicotinon...)
Show SMILES Nc1nc(cc(-c2ccc(Cl)cc2)c1C#N)-c1ccco1
Show InChI InChI=1S/C16H10ClN3O/c17-11-5-3-10(4-6-11)12-8-14(15-2-1-7-21-15)20-16(19)13(12)9-18/h1-8H,(H2,19,20)
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48n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50262440
PNG
(2-Amino-6-phenyl-4-thiophen-2-yl-nicotinonitrile |...)
Show SMILES Nc1nc(cc(-c2cccs2)c1C#N)-c1ccccc1
Show InChI InChI=1S/C16H11N3S/c17-10-13-12(15-7-4-8-20-15)9-14(19-16(13)18)11-5-2-1-3-6-11/h1-9H,(H2,18,19)
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54n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


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


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50262267
PNG
(2-Amino-4-(4-hydroxy-phenyl)-6-furan-2-yl-nicotino...)
Show SMILES Nc1nc(cc(-c2ccc(O)cc2)c1C#N)-c1ccco1
Show InChI InChI=1S/C16H11N3O2/c17-9-13-12(10-3-5-11(20)6-4-10)8-14(19-16(13)18)15-2-1-7-21-15/h1-8,20H,(H2,18,19)
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54n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
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