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PubMed code 18045744

Compile data set for download or QSAR
Found 16 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


(Rattus norvegicus (rat))
BDBM50264830
PNG
(CHEMBL492052 | N-(3-Benzyl-5-phenyl-3H-[1,2,3]tria...)
Show SMILES Nc1ccc(Nc2nc(nc3n(Cc4ccccc4)nnc23)-c2ccccc2)cc1
Show InChI InChI=1S/C23H19N7/c24-18-11-13-19(14-12-18)25-22-20-23(27-21(26-22)17-9-5-2-6-10-17)30(29-28-20)15-16-7-3-1-4-8-16/h1-14H,15,24H2,(H,25,26,27)
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103n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in Wistar rat cerebral cortex by liquid scintillation counting


Eur J Med Chem 43: 1639-47 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.021
BindingDB Entry DOI: 10.7270/Q2GX4BBD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50264830
PNG
(CHEMBL492052 | N-(3-Benzyl-5-phenyl-3H-[1,2,3]tria...)
Show SMILES Nc1ccc(Nc2nc(nc3n(Cc4ccccc4)nnc23)-c2ccccc2)cc1
Show InChI InChI=1S/C23H19N7/c24-18-11-13-19(14-12-18)25-22-20-23(27-21(26-22)17-9-5-2-6-10-17)30(29-28-20)15-16-7-3-1-4-8-16/h1-14H,15,24H2,(H,25,26,27)
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132n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat cerebral cortex by liquid scintillation counting


Eur J Med Chem 43: 1639-47 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.021
BindingDB Entry DOI: 10.7270/Q2GX4BBD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50264830
PNG
(CHEMBL492052 | N-(3-Benzyl-5-phenyl-3H-[1,2,3]tria...)
Show SMILES Nc1ccc(Nc2nc(nc3n(Cc4ccccc4)nnc23)-c2ccccc2)cc1
Show InChI InChI=1S/C23H19N7/c24-18-11-13-19(14-12-18)25-22-20-23(27-21(26-22)17-9-5-2-6-10-17)30(29-28-20)15-16-7-3-1-4-8-16/h1-14H,15,24H2,(H,25,26,27)
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280n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting


Eur J Med Chem 43: 1639-47 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.021
BindingDB Entry DOI: 10.7270/Q2GX4BBD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50265409
PNG
(CHEMBL496985 | N6-[(4-Amino)-phenyl]-9-benzyl-2-ph...)
Show SMILES Nc1ccc(Nc2nc(nc3n(Cc4ccccc4)cnc23)-c2ccccc2)cc1
Show InChI InChI=1S/C24H20N6/c25-19-11-13-20(14-12-19)27-23-21-24(29-22(28-23)18-9-5-2-6-10-18)30(16-26-21)15-17-7-3-1-4-8-17/h1-14,16H,15,25H2,(H,27,28,29)
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294n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in Wistar rat cerebral cortex by liquid scintillation counting


Eur J Med Chem 43: 1639-47 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.021
BindingDB Entry DOI: 10.7270/Q2GX4BBD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50265409
PNG
(CHEMBL496985 | N6-[(4-Amino)-phenyl]-9-benzyl-2-ph...)
Show SMILES Nc1ccc(Nc2nc(nc3n(Cc4ccccc4)cnc23)-c2ccccc2)cc1
Show InChI InChI=1S/C24H20N6/c25-19-11-13-20(14-12-19)27-23-21-24(29-22(28-23)18-9-5-2-6-10-18)30(16-26-21)15-17-7-3-1-4-8-17/h1-14,16H,15,25H2,(H,27,28,29)
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396n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat cerebral cortex by liquid scintillation counting


Eur J Med Chem 43: 1639-47 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.021
BindingDB Entry DOI: 10.7270/Q2GX4BBD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50265408
PNG
(CHEMBL496984 | N6-[(4-Nitro)-phenyl]-9-benzyl-2-ph...)
Show SMILES [O-][N+](=O)c1ccc(Nc2nc(nc3n(Cc4ccccc4)cnc23)-c2ccccc2)cc1
Show InChI InChI=1S/C24H18N6O2/c31-30(32)20-13-11-19(12-14-20)26-23-21-24(28-22(27-23)18-9-5-2-6-10-18)29(16-25-21)15-17-7-3-1-4-8-17/h1-14,16H,15H2,(H,26,27,28)
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571n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in Wistar rat cerebral cortex by liquid scintillation counting


Eur J Med Chem 43: 1639-47 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.021
BindingDB Entry DOI: 10.7270/Q2GX4BBD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50265408
PNG
(CHEMBL496984 | N6-[(4-Nitro)-phenyl]-9-benzyl-2-ph...)
Show SMILES [O-][N+](=O)c1ccc(Nc2nc(nc3n(Cc4ccccc4)cnc23)-c2ccccc2)cc1
Show InChI InChI=1S/C24H18N6O2/c31-30(32)20-13-11-19(12-14-20)26-23-21-24(28-22(27-23)18-9-5-2-6-10-18)29(16-25-21)15-17-7-3-1-4-8-17/h1-14,16H,15H2,(H,26,27,28)
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699n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat cerebral cortex by liquid scintillation counting


Eur J Med Chem 43: 1639-47 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.021
BindingDB Entry DOI: 10.7270/Q2GX4BBD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50264830
PNG
(CHEMBL492052 | N-(3-Benzyl-5-phenyl-3H-[1,2,3]tria...)
Show SMILES Nc1ccc(Nc2nc(nc3n(Cc4ccccc4)nnc23)-c2ccccc2)cc1
Show InChI InChI=1S/C23H19N7/c24-18-11-13-19(14-12-18)25-22-20-23(27-21(26-22)17-9-5-2-6-10-17)30(29-28-20)15-16-7-3-1-4-8-16/h1-14H,15,24H2,(H,25,26,27)
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1.30E+3n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting


Eur J Med Chem 43: 1639-47 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.021
BindingDB Entry DOI: 10.7270/Q2GX4BBD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50265408
PNG
(CHEMBL496984 | N6-[(4-Nitro)-phenyl]-9-benzyl-2-ph...)
Show SMILES [O-][N+](=O)c1ccc(Nc2nc(nc3n(Cc4ccccc4)cnc23)-c2ccccc2)cc1
Show InChI InChI=1S/C24H18N6O2/c31-30(32)20-13-11-19(12-14-20)26-23-21-24(28-22(27-23)18-9-5-2-6-10-18)29(16-25-21)15-17-7-3-1-4-8-17/h1-14,16H,15H2,(H,26,27,28)
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1.90E+3n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting


Eur J Med Chem 43: 1639-47 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.021
BindingDB Entry DOI: 10.7270/Q2GX4BBD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50265409
PNG
(CHEMBL496985 | N6-[(4-Amino)-phenyl]-9-benzyl-2-ph...)
Show SMILES Nc1ccc(Nc2nc(nc3n(Cc4ccccc4)cnc23)-c2ccccc2)cc1
Show InChI InChI=1S/C24H20N6/c25-19-11-13-20(14-12-19)27-23-21-24(29-22(28-23)18-9-5-2-6-10-18)30(16-26-21)15-17-7-3-1-4-8-17/h1-14,16H,15,25H2,(H,27,28,29)
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4.17E+3n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting


Eur J Med Chem 43: 1639-47 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.021
BindingDB Entry DOI: 10.7270/Q2GX4BBD
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50264885
PNG
(1-[4-(9-Benzyl-2-phenyl-9H-purin-6-ylamino)-phenyl...)
Show SMILES FC(F)(F)c1ccc(NC(=O)Nc2ccc(Nc3nc(nc4n(Cc5ccccc5)cnc34)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C32H24F3N7O/c33-32(34,35)23-11-13-25(14-12-23)38-31(43)39-26-17-15-24(16-18-26)37-29-27-30(41-28(40-29)22-9-5-2-6-10-22)42(20-36-27)19-21-7-3-1-4-8-21/h1-18,20H,19H2,(H,37,40,41)(H2,38,39,43)
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5.61E+3n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting


Eur J Med Chem 43: 1639-47 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.021
BindingDB Entry DOI: 10.7270/Q2GX4BBD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50265409
PNG
(CHEMBL496985 | N6-[(4-Amino)-phenyl]-9-benzyl-2-ph...)
Show SMILES Nc1ccc(Nc2nc(nc3n(Cc4ccccc4)cnc23)-c2ccccc2)cc1
Show InChI InChI=1S/C24H20N6/c25-19-11-13-20(14-12-19)27-23-21-24(29-22(28-23)18-9-5-2-6-10-18)30(16-26-21)15-17-7-3-1-4-8-17/h1-14,16H,15,25H2,(H,27,28,29)
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5.74E+3n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting


Eur J Med Chem 43: 1639-47 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.021
BindingDB Entry DOI: 10.7270/Q2GX4BBD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50264831
PNG
(1-[4-(3-Benzyl-5-phenyl-3H-[1,2,3]triazolo[4,5-d]-...)
Show SMILES Fc1ccc(NC(=O)Nc2ccc(Nc3nc(nc4n(Cc5ccccc5)nnc34)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C30H23FN8O/c31-22-11-13-24(14-12-22)33-30(40)34-25-17-15-23(16-18-25)32-28-26-29(36-27(35-28)21-9-5-2-6-10-21)39(38-37-26)19-20-7-3-1-4-8-20/h1-18H,19H2,(H,32,35,36)(H2,33,34,40)
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n/an/an/an/a 1.60E+4n/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting


Eur J Med Chem 43: 1639-47 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.021
BindingDB Entry DOI: 10.7270/Q2GX4BBD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50264831
PNG
(1-[4-(3-Benzyl-5-phenyl-3H-[1,2,3]triazolo[4,5-d]-...)
Show SMILES Fc1ccc(NC(=O)Nc2ccc(Nc3nc(nc4n(Cc5ccccc5)nnc34)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C30H23FN8O/c31-22-11-13-24(14-12-22)33-30(40)34-25-17-15-23(16-18-25)32-28-26-29(36-27(35-28)21-9-5-2-6-10-21)39(38-37-26)19-20-7-3-1-4-8-20/h1-18H,19H2,(H,32,35,36)(H2,33,34,40)
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n/an/an/an/a 9.95E+3n/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting


Eur J Med Chem 43: 1639-47 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.021
BindingDB Entry DOI: 10.7270/Q2GX4BBD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50264830
PNG
(CHEMBL492052 | N-(3-Benzyl-5-phenyl-3H-[1,2,3]tria...)
Show SMILES Nc1ccc(Nc2nc(nc3n(Cc4ccccc4)nnc23)-c2ccccc2)cc1
Show InChI InChI=1S/C23H19N7/c24-18-11-13-19(14-12-18)25-22-20-23(27-21(26-22)17-9-5-2-6-10-17)30(29-28-20)15-16-7-3-1-4-8-16/h1-14H,15,24H2,(H,25,26,27)
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n/an/an/an/a 750n/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat cerebral cortex by liquid scintillation counting


Eur J Med Chem 43: 1639-47 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.021
BindingDB Entry DOI: 10.7270/Q2GX4BBD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50264830
PNG
(CHEMBL492052 | N-(3-Benzyl-5-phenyl-3H-[1,2,3]tria...)
Show SMILES Nc1ccc(Nc2nc(nc3n(Cc4ccccc4)nnc23)-c2ccccc2)cc1
Show InChI InChI=1S/C23H19N7/c24-18-11-13-19(14-12-18)25-22-20-23(27-21(26-22)17-9-5-2-6-10-17)30(29-28-20)15-16-7-3-1-4-8-16/h1-14H,15,24H2,(H,25,26,27)
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n/an/an/an/a 9.74E+3n/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting


Eur J Med Chem 43: 1639-47 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.021
BindingDB Entry DOI: 10.7270/Q2GX4BBD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%