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PubMed code 19481943

Compile data set for download or QSAR
Found 23 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))
BDBM50295948
PNG
(2,4-Bis-n-propyl-4,9-dihydro-5-n-propyloxy-2,4,7,9...)
Show SMILES CCCOc1cncc2[nH]c3c(n(CCC)c(=O)n(CCC)c3=O)c12
Show InChI InChI=1S/C18H24N4O3/c1-4-7-21-16-14-12(10-19-11-13(14)25-9-6-3)20-15(16)17(23)22(8-5-2)18(21)24/h10-11,20H,4-9H2,1-3H3
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3.82n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50207816
PNG
(CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1
Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
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9n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50295950
PNG
(2,4-Dimethyl-4,9-dihydro-2,4,5,9-tetraaza-fluorene...)
Show SMILES Cn1c2c3ncccc3[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C11H10N4O2/c1-14-9-7-6(4-3-5-12-7)13-8(9)10(16)15(2)11(14)17/h3-5,13H,1-2H3
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13.9n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50295949
PNG
(2,4-bis-n-propyl-4,9-dihydro-2,4,7,-9-tetraaza-flu...)
Show SMILES CCCn1c2c3ncccc3[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C15H18N4O2/c1-3-8-18-13-11-10(6-5-7-16-11)17-12(13)14(20)19(9-4-2)15(18)21/h5-7,17H,3-4,8-9H2,1-2H3
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16.8n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
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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20n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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46.2n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50295949
PNG
(2,4-bis-n-propyl-4,9-dihydro-2,4,7,-9-tetraaza-flu...)
Show SMILES CCCn1c2c3ncccc3[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C15H18N4O2/c1-3-8-18-13-11-10(6-5-7-16-11)17-12(13)14(20)19(9-4-2)15(18)21/h5-7,17H,3-4,8-9H2,1-2H3
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132n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50295948
PNG
(2,4-Bis-n-propyl-4,9-dihydro-5-n-propyloxy-2,4,7,9...)
Show SMILES CCCOc1cncc2[nH]c3c(n(CCC)c(=O)n(CCC)c3=O)c12
Show InChI InChI=1S/C18H24N4O3/c1-4-7-21-16-14-12(10-19-11-13(14)25-9-6-3)20-15(16)17(23)22(8-5-2)18(21)24/h10-11,20H,4-9H2,1-3H3
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164n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50295947
PNG
(2,4-Bis-n-propyl-4,9-dihydro-7-n-propyloxy-2,4,5,-...)
Show SMILES CCCOc1cnc2c(c1)[nH]c1c2n(CCC)c(=O)n(CCC)c1=O
Show InChI InChI=1S/C18H24N4O3/c1-4-7-21-16-14-13(10-12(11-19-14)25-9-6-3)20-15(16)17(23)22(8-5-2)18(21)24/h10-11,20H,4-9H2,1-3H3
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209n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50295951
PNG
(2,4-Bis-n-propyl-4,9-dihydro-2,4,5,9-tetraaza-fluo...)
Show SMILES CCCn1c2c3ccncc3[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C15H18N4O2/c1-3-7-18-13-10-5-6-16-9-11(10)17-12(13)14(20)19(8-4-2)15(18)21/h5-6,9,17H,3-4,7-8H2,1-2H3
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290n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50295948
PNG
(2,4-Bis-n-propyl-4,9-dihydro-5-n-propyloxy-2,4,7,9...)
Show SMILES CCCOc1cncc2[nH]c3c(n(CCC)c(=O)n(CCC)c3=O)c12
Show InChI InChI=1S/C18H24N4O3/c1-4-7-21-16-14-12(10-19-11-13(14)25-9-6-3)20-15(16)17(23)22(8-5-2)18(21)24/h10-11,20H,4-9H2,1-3H3
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346n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50295950
PNG
(2,4-Dimethyl-4,9-dihydro-2,4,5,9-tetraaza-fluorene...)
Show SMILES Cn1c2c3ncccc3[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C11H10N4O2/c1-14-9-7-6(4-3-5-12-7)13-8(9)10(16)15(2)11(14)17/h3-5,13H,1-2H3
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379n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50295952
PNG
(2,4-Dimethyl-4,9-dihydro-2,4,7,9-tetraaza-fluorene...)
Show SMILES Cn1c2c3ccncc3[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C11H10N4O2/c1-14-9-6-3-4-12-5-7(6)13-8(9)10(16)15(2)11(14)17/h3-5,13H,1-2H3
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526n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50295949
PNG
(2,4-bis-n-propyl-4,9-dihydro-2,4,7,-9-tetraaza-flu...)
Show SMILES CCCn1c2c3ncccc3[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C15H18N4O2/c1-3-8-18-13-11-10(6-5-7-16-11)17-12(13)14(20)19(9-4-2)15(18)21/h5-7,17H,3-4,8-9H2,1-2H3
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570n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50295950
PNG
(2,4-Dimethyl-4,9-dihydro-2,4,5,9-tetraaza-fluorene...)
Show SMILES Cn1c2c3ncccc3[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C11H10N4O2/c1-14-9-7-6(4-3-5-12-7)13-8(9)10(16)15(2)11(14)17/h3-5,13H,1-2H3
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893n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50295947
PNG
(2,4-Bis-n-propyl-4,9-dihydro-7-n-propyloxy-2,4,5,-...)
Show SMILES CCCOc1cnc2c(c1)[nH]c1c2n(CCC)c(=O)n(CCC)c1=O
Show InChI InChI=1S/C18H24N4O3/c1-4-7-21-16-14-13(10-12(11-19-14)25-9-6-3)20-15(16)17(23)22(8-5-2)18(21)24/h10-11,20H,4-9H2,1-3H3
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921n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50295951
PNG
(2,4-Bis-n-propyl-4,9-dihydro-2,4,5,9-tetraaza-fluo...)
Show SMILES CCCn1c2c3ccncc3[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C15H18N4O2/c1-3-7-18-13-10-5-6-16-9-11(10)17-12(13)14(20)19(8-4-2)15(18)21/h5-6,9,17H,3-4,7-8H2,1-2H3
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1.41E+3n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50295947
PNG
(2,4-Bis-n-propyl-4,9-dihydro-7-n-propyloxy-2,4,5,-...)
Show SMILES CCCOc1cnc2c(c1)[nH]c1c2n(CCC)c(=O)n(CCC)c1=O
Show InChI InChI=1S/C18H24N4O3/c1-4-7-21-16-14-13(10-12(11-19-14)25-9-6-3)20-15(16)17(23)22(8-5-2)18(21)24/h10-11,20H,4-9H2,1-3H3
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1.47E+3n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50295951
PNG
(2,4-Bis-n-propyl-4,9-dihydro-2,4,5,9-tetraaza-fluo...)
Show SMILES CCCn1c2c3ccncc3[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C15H18N4O2/c1-3-7-18-13-10-5-6-16-9-11(10)17-12(13)14(20)19(8-4-2)15(18)21/h5-6,9,17H,3-4,7-8H2,1-2H3
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3.63E+3n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50295952
PNG
(2,4-Dimethyl-4,9-dihydro-2,4,7,9-tetraaza-fluorene...)
Show SMILES Cn1c2c3ccncc3[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C11H10N4O2/c1-14-9-6-3-4-12-5-7(6)13-8(9)10(16)15(2)11(14)17/h3-5,13H,1-2H3
PDB
MMDB

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1.01E+4n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50295952
PNG
(2,4-Dimethyl-4,9-dihydro-2,4,7,9-tetraaza-fluorene...)
Show SMILES Cn1c2c3ccncc3[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C11H10N4O2/c1-14-9-6-3-4-12-5-7(6)13-8(9)10(16)15(2)11(14)17/h3-5,13H,1-2H3
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1.17E+4n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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1.81E+4n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
PDB

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4.90E+4n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%