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PubMed code 14741297

Compile data set for download or QSAR
Found 46 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))
BDBM50139717
PNG
(CHEMBL166429 | Phenyl-thioacetic acid [1-pyridin-3...)
Show SMILES S=C(Cc1ccccc1)NN=Cc1cccnc1
Show InChI InChI=1S/C14H13N3S/c18-14(9-12-5-2-1-3-6-12)17-16-11-13-7-4-8-15-10-13/h1-8,10-11H,9H2,(H,17,18)
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5n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139728
PNG
(CHEMBL168334 | Phenyl-thioacetic acid [1-(2-hydrox...)
Show SMILES Oc1ccc(cc1[CH+][N-][N-]C(=[SH+])Cc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C15H12N3O3S/c19-14-7-6-13(18(20)21)9-12(14)10-16-17-15(22)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2,(H-,17,19,22)/q-1/p+1
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10n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139719
PNG
(3-(3-Bromo-benzyl)-5-(3-methoxy-phenyl)-1H-[1,2,4]...)
Show SMILES COc1cccc(c1)-c1nnc(Cc2cccc(Br)c2)[nH]1
Show InChI InChI=1S/C16H14BrN3O/c1-21-14-7-3-5-12(10-14)16-18-15(19-20-16)9-11-4-2-6-13(17)8-11/h2-8,10H,9H2,1H3,(H,18,19,20)
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10n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139723
PNG
(3-(2,3-Difluoro-benzyl)-5-(3-methoxy-phenyl)-1H-[1...)
Show SMILES COc1cccc(c1)-c1nnc(Cc2cccc(F)c2F)[nH]1
Show InChI InChI=1S/C16H13F2N3O/c1-22-12-6-2-5-11(8-12)16-19-14(20-21-16)9-10-4-3-7-13(17)15(10)18/h2-8H,9H2,1H3,(H,19,20,21)
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20n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139737
PNG
(CHEMBL168424 | Phenyl-thioacetic acid [1-(2-hydrox...)
Show SMILES COc1ccc(O)c(C=NNC(=S)Cc2ccccc2)c1
Show InChI InChI=1S/C16H16N2O2S/c1-20-14-7-8-15(19)13(10-14)11-17-18-16(21)9-12-5-3-2-4-6-12/h2-8,10-11,19H,9H2,1H3,(H,18,21)
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20n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139733
PNG
(3-(2-Bromo-benzyl)-5-(3-methoxy-phenyl)-1H-[1,2,4]...)
Show SMILES COc1cccc(c1)-c1nnc(Cc2ccccc2Br)[nH]1
Show InChI InChI=1S/C16H14BrN3O/c1-21-13-7-4-6-12(9-13)16-18-15(19-20-16)10-11-5-2-3-8-14(11)17/h2-9H,10H2,1H3,(H,18,19,20)
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20n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
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



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139727
PNG
(3-(3,4-Dichloro-benzyl)-5-(3-methoxy-phenyl)-1H-[1...)
Show SMILES COc1cccc(c1)-c1nnc(Cc2ccc(Cl)c(Cl)c2)[nH]1
Show InChI InChI=1S/C16H13Cl2N3O/c1-22-12-4-2-3-11(9-12)16-19-15(20-21-16)8-10-5-6-13(17)14(18)7-10/h2-7,9H,8H2,1H3,(H,19,20,21)
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40n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50139727
PNG
(3-(3,4-Dichloro-benzyl)-5-(3-methoxy-phenyl)-1H-[1...)
Show SMILES COc1cccc(c1)-c1nnc(Cc2ccc(Cl)c(Cl)c2)[nH]1
Show InChI InChI=1S/C16H13Cl2N3O/c1-22-12-4-2-3-11(9-12)16-19-15(20-21-16)8-10-5-6-13(17)14(18)7-10/h2-7,9H,8H2,1H3,(H,19,20,21)
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40n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50139719
PNG
(3-(3-Bromo-benzyl)-5-(3-methoxy-phenyl)-1H-[1,2,4]...)
Show SMILES COc1cccc(c1)-c1nnc(Cc2cccc(Br)c2)[nH]1
Show InChI InChI=1S/C16H14BrN3O/c1-21-14-7-3-5-12(10-14)16-18-15(19-20-16)9-11-4-2-6-13(17)8-11/h2-8,10H,9H2,1H3,(H,18,19,20)
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40n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity for rat adenosine A2A receptor by displacement of [3H]-SCH-58,261


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50139723
PNG
(3-(2,3-Difluoro-benzyl)-5-(3-methoxy-phenyl)-1H-[1...)
Show SMILES COc1cccc(c1)-c1nnc(Cc2cccc(F)c2F)[nH]1
Show InChI InChI=1S/C16H13F2N3O/c1-22-12-6-2-5-11(8-12)16-19-14(20-21-16)9-10-4-3-7-13(17)15(10)18/h2-8H,9H2,1H3,(H,19,20,21)
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40n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity for rat adenosine A2A receptor by displacement of [3H]-SCH-58,261


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139735
PNG
(2-[5-(3,4-Dichloro-benzyl)-2H-[1,2,4]triazol-3-yl]...)
Show SMILES Clc1ccc(Cc2nnc([nH]2)-c2cnccn2)cc1Cl
Show InChI InChI=1S/C13H9Cl2N5/c14-9-2-1-8(5-10(9)15)6-12-18-13(20-19-12)11-7-16-3-4-17-11/h1-5,7H,6H2,(H,18,19,20)
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60n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139738
PNG
(3-(3,4-Difluoro-benzyl)-5-(3-methoxy-phenyl)-1H-[1...)
Show SMILES COc1cccc(c1)-c1nnc(Cc2ccc(F)c(F)c2)[nH]1
Show InChI InChI=1S/C16H13F2N3O/c1-22-12-4-2-3-11(9-12)16-19-15(20-21-16)8-10-5-6-13(17)14(18)7-10/h2-7,9H,8H2,1H3,(H,19,20,21)
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70n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139740
PNG
(5-(3-Methoxy-phenyl)-3-(3-nitro-benzyl)-1H-[1,2,4]...)
Show SMILES COc1cccc(c1)-c1nnc(Cc2cccc(c2)[N+]([O-])=O)[nH]1
Show InChI InChI=1S/C16H14N4O3/c1-23-14-7-3-5-12(10-14)16-17-15(18-19-16)9-11-4-2-6-13(8-11)20(21)22/h2-8,10H,9H2,1H3,(H,17,18,19)
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80n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
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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90n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity for rat adenosine A2A receptor by displacement of [3H]-SCH-58,261


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139731
PNG
(3-(3,4-Dichloro-benzyl)-5-(2,3-dimethoxy-phenyl)-1...)
Show SMILES COc1cccc(-c2nnc(Cc3ccc(Cl)c(Cl)c3)[nH]2)c1OC
Show InChI InChI=1S/C17H15Cl2N3O2/c1-23-14-5-3-4-11(16(14)24-2)17-20-15(21-22-17)9-10-6-7-12(18)13(19)8-10/h3-8H,9H2,1-2H3,(H,20,21,22)
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90n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139725
PNG
(5-Benzo[1,3]dioxol-5-yl-3-(3,4-dichloro-benzyl)-1H...)
Show SMILES Clc1ccc(Cc2nnc([nH]2)-c2ccc3OCOc3c2)cc1Cl
Show InChI InChI=1S/C16H11Cl2N3O2/c17-11-3-1-9(5-12(11)18)6-15-19-16(21-20-15)10-2-4-13-14(7-10)23-8-22-13/h1-5,7H,6,8H2,(H,19,20,21)
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100n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50139719
PNG
(3-(3-Bromo-benzyl)-5-(3-methoxy-phenyl)-1H-[1,2,4]...)
Show SMILES COc1cccc(c1)-c1nnc(Cc2cccc(Br)c2)[nH]1
Show InChI InChI=1S/C16H14BrN3O/c1-21-14-7-3-5-12(10-14)16-18-15(19-20-16)9-11-4-2-6-13(17)8-11/h2-8,10H,9H2,1H3,(H,18,19,20)
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100n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A1 receptor by displacement of [3H]-DPCPX


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139722
PNG
(CHEMBL166424 | Phenyl-thioacetic acid [1-(2-hydrox...)
Show SMILES COc1ccc(C=NNC(=S)Cc2ccccc2)c(O)c1
Show InChI InChI=1S/C16H16N2O2S/c1-20-14-8-7-13(15(19)10-14)11-17-18-16(21)9-12-5-3-2-4-6-12/h2-8,10-11,19H,9H2,1H3,(H,18,21)
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100n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139736
PNG
(CHEMBL168481 | Phenyl-thioacetic acid [1-pyridin-2...)
Show SMILES S=C(Cc1ccccc1)NN=Cc1ccccn1
Show InChI InChI=1S/C14H13N3S/c18-14(10-12-6-2-1-3-7-12)17-16-11-13-8-4-5-9-15-13/h1-9,11H,10H2,(H,17,18)
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100n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139718
PNG
(5-(3-Methoxy-phenyl)-3-naphthalen-2-ylmethyl-1H-[1...)
Show SMILES COc1cccc(c1)-c1nnc(Cc2ccc3ccccc3c2)[nH]1
Show InChI InChI=1S/C20H17N3O/c1-24-18-8-4-7-17(13-18)20-21-19(22-23-20)12-14-9-10-15-5-2-3-6-16(15)11-14/h2-11,13H,12H2,1H3,(H,21,22,23)
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100n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139712
PNG
(3-(4-Azido-phenyl)-5-[3-(2,5-dihydro-pyrrol-1-ylme...)
Show SMILES Cn1nc(nc1-c1cccc(CN2CC=CC2)c1)-c1ccc(cc1)N=[N+]=[N-]
Show InChI InChI=1S/C20H19N7/c1-26-20(17-6-4-5-15(13-17)14-27-11-2-3-12-27)22-19(24-26)16-7-9-18(10-8-16)23-25-21/h2-10,13H,11-12,14H2,1H3
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400n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50139718
PNG
(5-(3-Methoxy-phenyl)-3-naphthalen-2-ylmethyl-1H-[1...)
Show SMILES COc1cccc(c1)-c1nnc(Cc2ccc3ccccc3c2)[nH]1
Show InChI InChI=1S/C20H17N3O/c1-24-18-8-4-7-17(13-18)20-21-19(22-23-20)12-14-9-10-15-5-2-3-6-16(15)11-14/h2-11,13H,12H2,1H3,(H,21,22,23)
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400n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity for rat adenosine A2A receptor by displacement of [3H]-SCH-58,261


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139716
PNG
(3-Cyclohexylmethyl-5-(3-methoxy-phenyl)-1H-[1,2,4]...)
Show SMILES COc1cccc(c1)-c1nnc(CC2CCCCC2)[nH]1
Show InChI InChI=1S/C16H21N3O/c1-20-14-9-5-8-13(11-14)16-17-15(18-19-16)10-12-6-3-2-4-7-12/h5,8-9,11-12H,2-4,6-7,10H2,1H3,(H,17,18,19)
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700n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139732
PNG
(2-(5-Phenyl-1H-[1,2,4]triazol-3-yl)-phenol | CHEMB...)
Show SMILES Oc1ccccc1-c1nnc([nH]1)-c1ccccc1
Show InChI InChI=1S/C14H11N3O/c18-12-9-5-4-8-11(12)14-15-13(16-17-14)10-6-2-1-3-7-10/h1-9,18H,(H,15,16,17)
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700n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139711
PNG
(5-(3,4-Dichloro-phenyl)-3-(3-methoxy-phenyl)-1H-[1...)
Show SMILES COc1cccc(c1)-c1nnc([nH]1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H11Cl2N3O/c1-21-11-4-2-3-9(7-11)14-18-15(20-19-14)10-5-6-12(16)13(17)8-10/h2-8H,1H3,(H,18,19,20)
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700n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50139723
PNG
(3-(2,3-Difluoro-benzyl)-5-(3-methoxy-phenyl)-1H-[1...)
Show SMILES COc1cccc(c1)-c1nnc(Cc2cccc(F)c2F)[nH]1
Show InChI InChI=1S/C16H13F2N3O/c1-22-12-6-2-5-11(8-12)16-19-14(20-21-16)9-10-4-3-7-13(17)15(10)18/h2-8H,9H2,1H3,(H,19,20,21)
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900n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A1 receptor by displacement of [3H]-DPCPX


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139724
PNG
(5-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-3-(3-pyrroli...)
Show SMILES C(N1CCCC1)c1cccc(c1)-c1nnc([nH]1)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C21H22N4O2/c1-2-9-25(8-1)14-15-4-3-5-16(12-15)20-22-21(24-23-20)17-6-7-18-19(13-17)27-11-10-26-18/h3-7,12-13H,1-2,8-11,14H2,(H,22,23,24)
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1.00E+3n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139714
PNG
(5-[2-(3,4-Dichloro-phenyl)-ethyl]-3-(3-methoxy-phe...)
Show SMILES COc1cccc(c1)-c1nnc(CCc2ccc(Cl)c(Cl)c2)[nH]1
Show InChI InChI=1S/C17H15Cl2N3O/c1-23-13-4-2-3-12(10-13)17-20-16(21-22-17)8-6-11-5-7-14(18)15(19)9-11/h2-5,7,9-10H,6,8H2,1H3,(H,20,21,22)
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1.00E+3n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139739
PNG
(CHEMBL167703 | Phenyl-thioacetic acid [1-quinolin-...)
Show SMILES S=C(Cc1ccccc1)NN=Cc1ccc2ccccc2n1
Show InChI InChI=1S/C18H15N3S/c22-18(12-14-6-2-1-3-7-14)21-19-13-16-11-10-15-8-4-5-9-17(15)20-16/h1-11,13H,12H2,(H,21,22)
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1.20E+3n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139726
PNG
(CHEMBL166104 | Phenyl-thioacetic acid [1-(2-hydrox...)
Show SMILES Oc1ccc(OC(F)(F)F)cc1C=NNC(=S)Cc1ccccc1
Show InChI InChI=1S/C16H13F3N2O2S/c17-16(18,19)23-13-6-7-14(22)12(9-13)10-20-21-15(24)8-11-4-2-1-3-5-11/h1-7,9-10,22H,8H2,(H,21,24)
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1.40E+3n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(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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1.70E+3n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A1 receptor by displacement of [3H]-DPCPX


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50139714
PNG
(5-[2-(3,4-Dichloro-phenyl)-ethyl]-3-(3-methoxy-phe...)
Show SMILES COc1cccc(c1)-c1nnc(CCc2ccc(Cl)c(Cl)c2)[nH]1
Show InChI InChI=1S/C17H15Cl2N3O/c1-23-13-4-2-3-12(10-13)17-20-16(21-22-17)8-6-11-5-7-14(18)15(19)9-11/h2-5,7,9-10H,6,8H2,1H3,(H,20,21,22)
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1.80E+3n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A1 receptor by displacement of [3H]-DPCPX


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50139727
PNG
(3-(3,4-Dichloro-benzyl)-5-(3-methoxy-phenyl)-1H-[1...)
Show SMILES COc1cccc(c1)-c1nnc(Cc2ccc(Cl)c(Cl)c2)[nH]1
Show InChI InChI=1S/C16H13Cl2N3O/c1-22-12-4-2-3-11(9-12)16-19-15(20-21-16)8-10-5-6-13(17)14(18)7-10/h2-7,9H,8H2,1H3,(H,19,20,21)
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1.90E+3n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A1 receptor by displacement of [3H]-DPCPX


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139734
PNG
(CHEMBL424526 | Phenyl-thioacetic acid [1-quinolin-...)
Show SMILES S=C(Cc1ccccc1)NN=Cc1cnc2ccccc2c1
Show InChI InChI=1S/C18H15N3S/c22-18(11-14-6-2-1-3-7-14)21-20-13-15-10-16-8-4-5-9-17(16)19-12-15/h1-10,12-13H,11H2,(H,21,22)
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2.00E+3n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50139718
PNG
(5-(3-Methoxy-phenyl)-3-naphthalen-2-ylmethyl-1H-[1...)
Show SMILES COc1cccc(c1)-c1nnc(Cc2ccc3ccccc3c2)[nH]1
Show InChI InChI=1S/C20H17N3O/c1-24-18-8-4-7-17(13-18)20-21-19(22-23-20)12-14-9-10-15-5-2-3-6-16(15)11-14/h2-11,13H,12H2,1H3,(H,21,22,23)
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2.50E+3n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A1 receptor by displacement of [3H]-DPCPX


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139721
PNG
(CHEMBL166548 | Phenyl-thioacetic acid [1-(2-hydrox...)
Show SMILES COc1cc(OC)c(O)c(C=NNC(=S)Cc2ccccc2)c1
Show InChI InChI=1S/C17H18N2O3S/c1-21-14-9-13(17(20)15(10-14)22-2)11-18-19-16(23)8-12-6-4-3-5-7-12/h3-7,9-11,20H,8H2,1-2H3,(H,19,23)
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4.20E+3n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139720
PNG
(CHEMBL167010 | Phenyl-thioacetic acid [1-(2-hydrox...)
Show SMILES COc1cccc(C=NNC(=S)Cc2ccccc2)c1O
Show InChI InChI=1S/C16H16N2O2S/c1-20-14-9-5-8-13(16(14)19)11-17-18-15(21)10-12-6-3-2-4-7-12/h2-9,11,19H,10H2,1H3,(H,18,21)
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4.70E+3n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139729
PNG
(CHEMBL354547 | Phenyl-thioacetic acid [1-phenyl-me...)
Show SMILES S=C(Cc1ccccc1)NN=Cc1ccccc1
Show InChI InChI=1S/C15H14N2S/c18-15(11-13-7-3-1-4-8-13)17-16-12-14-9-5-2-6-10-14/h1-10,12H,11H2,(H,17,18)
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>5.20E+3n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139742
PNG
(1-[3-(2-Hydroxy-5-methyl-phenyl)-4,5-dihydro-pyraz...)
Show SMILES Cc1ccc(O)c(c1)C1=NN(CC1)C(=S)Cc1ccccc1
Show InChI InChI=1S/C18H18N2OS/c1-13-7-8-17(21)15(11-13)16-9-10-20(19-16)18(22)12-14-5-3-2-4-6-14/h2-8,11,21H,9-10,12H2,1H3
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>5.20E+3n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A2A receptor by displacement of [3H]-SCH-58,261; inactive


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139715
PNG
(CHEMBL352821 | Phenyl-thioacetic acid [1-(2-hydrox...)
Show SMILES COc1cccc(O)c1C=NNC(=S)Cc1ccccc1
Show InChI InChI=1S/C16H16N2O2S/c1-20-15-9-5-8-14(19)13(15)11-17-18-16(21)10-12-6-3-2-4-7-12/h2-9,11,19H,10H2,1H3,(H,18,21)
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>5.20E+3n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139741
PNG
(3-[5-(3,4-Dichloro-benzyl)-2H-[1,2,4]triazol-3-yl]...)
Show SMILES Clc1ccc(Cc2nnc([nH]2)C2CCCNC2)cc1Cl
Show InChI InChI=1S/C14H16Cl2N4/c15-11-4-3-9(6-12(11)16)7-13-18-14(20-19-13)10-2-1-5-17-8-10/h3-4,6,10,17H,1-2,5,7-8H2,(H,18,19,20)
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>5.20E+3n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139730
PNG
(1-[5-(3-Methoxy-phenyl)-1H-[1,2,4]triazol-3-ylmeth...)
Show SMILES COc1cccc(c1)-c1nnc(CN2CCCCC2)[nH]1
Show InChI InChI=1S/C15H20N4O/c1-20-13-7-5-6-12(10-13)15-16-14(17-18-15)11-19-8-3-2-4-9-19/h5-7,10H,2-4,8-9,11H2,1H3,(H,16,17,18)
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>5.20E+3n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50139711
PNG
(5-(3,4-Dichloro-phenyl)-3-(3-methoxy-phenyl)-1H-[1...)
Show SMILES COc1cccc(c1)-c1nnc([nH]1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H11Cl2N3O/c1-21-11-4-2-3-9(7-11)14-18-15(20-19-14)10-5-6-12(16)13(17)8-10/h2-8H,1H3,(H,18,19,20)
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6.10E+3n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A1 receptor by displacement of [3H]-DPCPX


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50139712
PNG
(3-(4-Azido-phenyl)-5-[3-(2,5-dihydro-pyrrol-1-ylme...)
Show SMILES Cn1nc(nc1-c1cccc(CN2CC=CC2)c1)-c1ccc(cc1)N=[N+]=[N-]
Show InChI InChI=1S/C20H19N7/c1-26-20(17-6-4-5-15(13-17)14-27-11-2-3-12-27)22-19(24-26)16-7-9-18(10-8-16)23-25-21/h2-10,13H,11-12,14H2,1H3
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7.30E+3n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A1 receptor by displacement of [3H]-DPCPX


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50139724
PNG
(5-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-3-(3-pyrroli...)
Show SMILES C(N1CCCC1)c1cccc(c1)-c1nnc([nH]1)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C21H22N4O2/c1-2-9-25(8-1)14-15-4-3-5-16(12-15)20-22-21(24-23-20)17-6-7-18-19(13-17)27-11-10-26-18/h3-7,12-13H,1-2,8-11,14H2,(H,22,23,24)
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7.60E+3n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A1 receptor by displacement of [3H]-DPCPX


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%