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Compile Data Set for Download or QSAR

Found 32 hits Enz. Inhib. hit(s) with all data for entry = 50002918   
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))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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0.5n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor (unknown origin)


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
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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1.30n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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1.60n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor (unknown origin)


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382491
PNG
(CHEMBL2024114 | US10988455, Example 1(xlii))
Show SMILES Nc1nnc(-c2ccc(O)c(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20)
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4n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor (unknown origin)


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50464748
PNG
(CHEMBL4284595)
Show SMILES Nc1cc(-c2ccco2)c2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C15H10N2O3/c16-9-7-10(12-3-1-5-18-12)14-11(8-9)17-15(20-14)13-4-2-6-19-13/h1-8H,16H2
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7.70n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


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


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


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



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor (unknown origin)


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464751
PNG
(CHEMBL4293876)
Show SMILES O=C(CCN1CCc2ccccc2C1)Nc1cc(-c2ccco2)c2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C27H23N3O4/c31-25(10-12-30-11-9-18-5-1-2-6-19(18)17-30)28-20-15-21(23-7-3-13-32-23)26-22(16-20)29-27(34-26)24-8-4-14-33-24/h1-8,13-16H,9-12,17H2,(H,28,31)
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30n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464748
PNG
(CHEMBL4284595)
Show SMILES Nc1cc(-c2ccco2)c2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C15H10N2O3/c16-9-7-10(12-3-1-5-18-12)14-11(8-9)17-15(20-14)13-4-2-6-19-13/h1-8H,16H2
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40n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464745
PNG
(CHEMBL4295251)
Show SMILES Nc1cc(-c2cccs2)c2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C15H10N2O2S/c16-9-7-10(13-4-2-6-20-13)14-11(8-9)17-15(19-14)12-3-1-5-18-12/h1-8H,16H2
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71n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464757
PNG
(CHEMBL4282599)
Show SMILES O=C(CCN1CCCCC1)Nc1cc(-c2ccco2)c2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C23H23N3O4/c27-21(8-11-26-9-2-1-3-10-26)24-16-14-17(19-6-4-12-28-19)22-18(15-16)25-23(30-22)20-7-5-13-29-20/h4-7,12-15H,1-3,8-11H2,(H,24,27)
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81n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464743
PNG
(CHEMBL4277743)
Show SMILES COc1ccc(cc1OC)-c1cc(N)cc2nc(oc12)-c1ccco1
Show InChI InChI=1S/C19H16N2O4/c1-22-15-6-5-11(8-17(15)23-2)13-9-12(20)10-14-18(13)25-19(21-14)16-4-3-7-24-16/h3-10H,20H2,1-2H3
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90n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464756
PNG
(CHEMBL4285978)
Show SMILES O=C(CCN1CCOCC1)Nc1cc(-c2ccco2)c2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C22H21N3O5/c26-20(5-6-25-7-11-27-12-8-25)23-15-13-16(18-3-1-9-28-18)21-17(14-15)24-22(30-21)19-4-2-10-29-19/h1-4,9-10,13-14H,5-8,11-12H2,(H,23,26)
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90n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464760
PNG
(CHEMBL4290475)
Show SMILES O=C(CCCN1CCCCC1)Nc1cc(-c2ccco2)c2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C24H25N3O4/c28-22(9-4-12-27-10-2-1-3-11-27)25-17-15-18(20-7-5-13-29-20)23-19(16-17)26-24(31-23)21-8-6-14-30-21/h5-8,13-16H,1-4,9-12H2,(H,25,28)
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98n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464761
PNG
(CHEMBL4291801)
Show SMILES Nc1cc(-c2ccccn2)c2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C16H11N3O2/c17-10-8-11(12-4-1-2-6-18-12)15-13(9-10)19-16(21-15)14-5-3-7-20-14/h1-9H,17H2
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135n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464744
PNG
(CHEMBL4281181)
Show SMILES Nc1cc(-c2ccccc2)c2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C17H12N2O2/c18-12-9-13(11-5-2-1-3-6-11)16-14(10-12)19-17(21-16)15-7-4-8-20-15/h1-10H,18H2
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202n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464747
PNG
(CHEMBL4287056)
Show SMILES O=C(CN1CCCCC1)Nc1cc(-c2ccco2)c2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C22H21N3O4/c26-20(14-25-8-2-1-3-9-25)23-15-12-16(18-6-4-10-27-18)21-17(13-15)24-22(29-21)19-7-5-11-28-19/h4-7,10-13H,1-3,8-9,14H2,(H,23,26)
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210n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464759
PNG
(CHEMBL4283113)
Show SMILES Nc1cc(-c2ccc(F)cc2)c2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C17H11FN2O2/c18-11-5-3-10(4-6-11)13-8-12(19)9-14-16(13)22-17(20-14)15-2-1-7-21-15/h1-9H,19H2
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438n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464750
PNG
(CHEMBL4284097)
Show SMILES Nc1cc(NC(=O)CN2CCCCC2)cc2nc(oc12)-c1ccco1
Show InChI InChI=1S/C18H20N4O3/c19-13-9-12(20-16(23)11-22-6-2-1-3-7-22)10-14-17(13)25-18(21-14)15-5-4-8-24-15/h4-5,8-10H,1-3,6-7,11,19H2,(H,20,23)
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480n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464746
PNG
(CHEMBL4280070)
Show SMILES O=C(CN1CCCCC1)Nc1ccc2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C18H19N3O3/c22-17(12-21-8-2-1-3-9-21)19-13-6-7-15-14(11-13)20-18(24-15)16-5-4-10-23-16/h4-7,10-11H,1-3,8-9,12H2,(H,19,22)
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1.00E+3n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464746
PNG
(CHEMBL4280070)
Show SMILES O=C(CN1CCCCC1)Nc1ccc2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C18H19N3O3/c22-17(12-21-8-2-1-3-9-21)19-13-6-7-15-14(11-13)20-18(24-15)16-5-4-10-23-16/h4-7,10-11H,1-3,8-9,12H2,(H,19,22)
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1.00E+3n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464758
PNG
(CHEMBL4278728)
Show SMILES COc1ccc(cc1OC)-c1cc(NC(=O)CCN2CCc3ccccc3C2)cc2nc(oc12)-c1ccco1
Show InChI InChI=1S/C31H29N3O5/c1-36-26-10-9-21(16-28(26)37-2)24-17-23(18-25-30(24)39-31(33-25)27-8-5-15-38-27)32-29(35)12-14-34-13-11-20-6-3-4-7-22(20)19-34/h3-10,15-18H,11-14,19H2,1-2H3,(H,32,35)
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>1.00E+4n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464755
PNG
(CHEMBL4287973)
Show SMILES Nc1ccc2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C11H8N2O2/c12-7-3-4-9-8(6-7)13-11(15-9)10-2-1-5-14-10/h1-6H,12H2
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1.00E+4n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464755
PNG
(CHEMBL4287973)
Show SMILES Nc1ccc2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C11H8N2O2/c12-7-3-4-9-8(6-7)13-11(15-9)10-2-1-5-14-10/h1-6H,12H2
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1.00E+4n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464754
PNG
(CHEMBL4293708)
Show SMILES Cc1ccc(cc1)-c1cc(N)cc2nc(oc12)-c1ccco1
Show InChI InChI=1S/C18H14N2O2/c1-11-4-6-12(7-5-11)14-9-13(19)10-15-17(14)22-18(20-15)16-3-2-8-21-16/h2-10H,19H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464753
PNG
(CHEMBL4288380)
Show SMILES Nc1cc(-c2ccc(cc2)C(F)(F)F)c2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C18H11F3N2O2/c19-18(20,21)11-5-3-10(4-6-11)13-8-12(22)9-14-16(13)25-17(23-14)15-2-1-7-24-15/h1-9H,22H2
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>1.00E+4n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464762
PNG
(CHEMBL4289393)
Show SMILES CCOCCOc1ccc(cc1)N1CCN(CCC(=O)Nc2cc(-c3ccco3)c3oc(nc3c2)-c2ccco2)CC1
Show InChI InChI=1S/C32H34N4O6/c1-2-38-19-20-39-25-9-7-24(8-10-25)36-15-13-35(14-16-36)12-11-30(37)33-23-21-26(28-5-3-17-40-28)31-27(22-23)34-32(42-31)29-6-4-18-41-29/h3-10,17-18,21-22H,2,11-16,19-20H2,1H3,(H,33,37)
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>1.00E+4n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464749
PNG
(CHEMBL4291960)
Show SMILES Nc1cc(NC(=O)CN2CCCCC2)c2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C18H20N4O3/c19-12-9-13(20-16(23)11-22-6-2-1-3-7-22)17-14(10-12)21-18(25-17)15-5-4-8-24-15/h4-5,8-10H,1-3,6-7,11,19H2,(H,20,23)
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>1.00E+4n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464752
PNG
(CHEMBL4279128)
Show SMILES Nc1cc(N2CCOCC2)c2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C15H15N3O3/c16-10-8-11-14(12(9-10)18-3-6-19-7-4-18)21-15(17-11)13-2-1-5-20-13/h1-2,5,8-9H,3-4,6-7,16H2
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>1.00E+4n/an/an/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation count...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464748
PNG
(CHEMBL4284595)
Show SMILES Nc1cc(-c2ccco2)c2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C15H10N2O3/c16-9-7-10(12-3-1-5-18-12)14-11(8-9)17-15(20-14)13-4-2-6-19-13/h1-8H,16H2
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n/an/a 71n/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as inhibition of CGS241680-induced [35S]GTPgammaS bin...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
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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n/an/a 81n/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as inhibition of CGS241680-induced [35S]GTPgammaS bin...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464750
PNG
(CHEMBL4284097)
Show SMILES Nc1cc(NC(=O)CN2CCCCC2)cc2nc(oc12)-c1ccco1
Show InChI InChI=1S/C18H20N4O3/c19-13-9-12(20-16(23)11-22-6-2-1-3-7-22)10-14-17(13)25-18(21-14)15-5-4-8-24-15/h4-5,8-10H,1-3,6-7,11,19H2,(H,20,23)
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n/an/a 250n/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as inhibition of CGS241680-induced [35S]GTPgammaS bin...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50464747
PNG
(CHEMBL4287056)
Show SMILES O=C(CN1CCCCC1)Nc1cc(-c2ccco2)c2oc(nc2c1)-c1ccco1
Show InChI InChI=1S/C22H21N3O4/c26-20(14-25-8-2-1-3-9-25)23-15-12-16(18-6-4-10-27-18)21-17(13-15)24-22(29-21)19-7-5-11-28-19/h4-7,10-13H,1-3,8-9,14H2,(H,23,26)
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n/an/a 486n/an/an/an/an/an/a



UMR-S1172 - JPArc - Centre de Recherche Jean-Pierre AUBERT Neurosciences et Cancer

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as inhibition of CGS241680-induced [35S]GTPgammaS bin...


Eur J Med Chem 144: 151-163 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.007
BindingDB Entry DOI: 10.7270/Q2RF5XPZ
More data for this
Ligand-Target Pair