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Compile Data Set for Download or QSAR

Found 90 hits Enz. Inhib. hit(s) with all data for entry = 50001881   
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))
BDBM50449637
PNG
(CHEMBL4162638)
Show SMILES Nc1nc(NCCc2cccnc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C17H20N2O2/c20-13-3-4-14-15(9-18-16(14)8-13)17(21)7-10-5-11-1-2-12(6-10)19-11/h3-4,8-12,18-20H,1-2,5-7H2
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0.240n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449649
PNG
(CHEMBL4159215)
Show SMILES Nc1nc(NCc2ccsc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C14H11N5OS2/c15-11-10-13(22-12(17-10)9-2-1-4-20-9)19-14(18-11)16-6-8-3-5-21-7-8/h1-5,7H,6H2,(H3,15,16,18,19)
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0.25n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449650
PNG
(CHEMBL4167813)
Show SMILES Nc1nc(NCc2ccccn2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C15H12N6OS/c16-12-11-14(23-13(19-11)10-5-3-7-22-10)21-15(20-12)18-8-9-4-1-2-6-17-9/h1-7H,8H2,(H3,16,18,20,21)
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0.420n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
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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0.870n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449638
PNG
(CHEMBL4162037)
Show SMILES COc1ccccc1CNc1nc(N)c2nc(sc2n1)-c1cccs1
Show InChI InChI=1S/C17H15N5OS2/c1-23-11-6-3-2-5-10(11)9-19-17-21-14(18)13-16(22-17)25-15(20-13)12-7-4-8-24-12/h2-8H,9H2,1H3,(H3,18,19,21,22)
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2.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449642
PNG
(CHEMBL4167557)
Show SMILES Nc1nc(NCCc2ccco2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C15H13N5O2S/c16-12-11-14(23-13(18-11)10-4-2-8-22-10)20-15(19-12)17-6-5-9-3-1-7-21-9/h1-4,7-8H,5-6H2,(H3,16,17,19,20)
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2.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50449637
PNG
(CHEMBL4162638)
Show SMILES Nc1nc(NCCc2cccnc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C17H20N2O2/c20-13-3-4-14-15(9-18-16(14)8-13)17(21)7-10-5-11-1-2-12(6-10)19-11/h3-4,8-12,18-20H,1-2,5-7H2
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2.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50449649
PNG
(CHEMBL4159215)
Show SMILES Nc1nc(NCc2ccsc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C14H11N5OS2/c15-11-10-13(22-12(17-10)9-2-1-4-20-9)19-14(18-11)16-6-8-3-5-21-7-8/h1-5,7H,6H2,(H3,15,16,18,19)
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3.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting meth...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50449640
PNG
(CHEMBL4172399)
Show SMILES Nc1nc(NCc2ccco2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C14H11N5O2S/c15-11-10-13(22-12(17-10)9-4-2-6-21-9)19-14(18-11)16-7-8-3-1-5-20-8/h1-6H,7H2,(H3,15,16,18,19)
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4.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting meth...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50449652
PNG
(CHEMBL4172264)
Show SMILES Nc1nc(NCCc2cccs2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C15H13N5OS2/c16-12-11-14(23-13(18-11)10-4-1-7-21-10)20-15(19-12)17-6-5-9-3-2-8-22-9/h1-4,7-8H,5-6H2,(H3,16,17,19,20)
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4.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449651
PNG
(CHEMBL4172818)
Show SMILES Nc1nc(NCc2cnccn2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C14H11N7OS/c15-11-10-13(23-12(19-10)9-2-1-5-22-9)21-14(20-11)18-7-8-6-16-3-4-17-8/h1-6H,7H2,(H3,15,18,20,21)
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5.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50449642
PNG
(CHEMBL4167557)
Show SMILES Nc1nc(NCCc2ccco2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C15H13N5O2S/c16-12-11-14(23-13(18-11)10-4-2-8-22-10)20-15(19-12)17-6-5-9-3-1-7-21-9/h1-4,7-8H,5-6H2,(H3,16,17,19,20)
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5.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50449648
PNG
(CHEMBL4161758)
Show SMILES Nc1nc(NCc2cccs2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C14H11N5OS2/c15-11-10-13(22-12(17-10)9-4-1-5-20-9)19-14(18-11)16-7-8-3-2-6-21-8/h1-6H,7H2,(H3,15,16,18,19)
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6.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting meth...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50449634
PNG
(CHEMBL4167125)
Show SMILES Nc1nc(NCc2cccnc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C17H21N3O2/c1-22-15-3-2-13-12(4-7-18-13)16(15)17(21)19-14-10-20-8-5-11(14)6-9-20/h2-4,7,11,14,18H,5-6,8-10H2,1H3,(H,19,21)
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7.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50449649
PNG
(CHEMBL4159215)
Show SMILES Nc1nc(NCc2ccsc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C14H11N5OS2/c15-11-10-13(22-12(17-10)9-2-1-4-20-9)19-14(18-11)16-6-8-3-5-21-7-8/h1-5,7H,6H2,(H3,15,16,18,19)
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8.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449643
PNG
(CHEMBL4168016)
Show SMILES Nc1nc(NCc2cccs2)nc2sc(nc12)-c1cccs1
Show InChI InChI=1S/C14H11N5S3/c15-11-10-13(22-12(17-10)9-4-2-6-21-9)19-14(18-11)16-7-8-3-1-5-20-8/h1-6H,7H2,(H3,15,16,18,19)
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10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449635
PNG
(CHEMBL4175676)
Show SMILES Nc1nc(NCc2ccncc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C17H19ClN4O/c18-13-8-12(16-11(15(13)19)2-1-5-20-16)17(23)21-14-9-22-6-3-10(14)4-7-22/h1-2,5,8,10,14H,3-4,6-7,9,19H2,(H,21,23)
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12n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50449648
PNG
(CHEMBL4161758)
Show SMILES Nc1nc(NCc2cccs2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C14H11N5OS2/c15-11-10-13(22-12(17-10)9-4-1-5-20-9)19-14(18-11)16-7-8-3-2-6-21-8/h1-6H,7H2,(H3,15,16,18,19)
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13n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50449653
PNG
(CHEMBL4172715)
Show SMILES Cc1ccc(o1)-c1nc2c(N)nc(NCc3cccs3)nc2s1
Show InChI InChI=1S/C15H13N5OS2/c1-8-4-5-10(21-8)13-18-11-12(16)19-15(20-14(11)23-13)17-7-9-3-2-6-22-9/h2-6H,7H2,1H3,(H3,16,17,19,20)
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15n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting meth...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50449638
PNG
(CHEMBL4162037)
Show SMILES COc1ccccc1CNc1nc(N)c2nc(sc2n1)-c1cccs1
Show InChI InChI=1S/C17H15N5OS2/c1-23-11-6-3-2-5-10(11)9-19-17-21-14(18)13-16(22-17)25-15(20-13)12-7-4-8-24-12/h2-8H,9H2,1H3,(H3,18,19,21,22)
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17n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50449634
PNG
(CHEMBL4167125)
Show SMILES Nc1nc(NCc2cccnc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C17H21N3O2/c1-22-15-3-2-13-12(4-7-18-13)16(15)17(21)19-14-10-20-8-5-11(14)6-9-20/h2-4,7,11,14,18H,5-6,8-10H2,1H3,(H,19,21)
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18n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting meth...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449639
PNG
(CHEMBL4168980)
Show SMILES COc1ccccc1CNc1nc(N)c2nc(sc2n1)-c1ccc(C)o1
Show InChI InChI=1S/C18H17N5O2S/c1-10-7-8-13(25-10)16-21-14-15(19)22-18(23-17(14)26-16)20-9-11-5-3-4-6-12(11)24-2/h3-8H,9H2,1-2H3,(H3,19,20,22,23)
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20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449641
PNG
(CHEMBL4175878)
Show SMILES COc1cccc(CNc2nc(N)c3nc(sc3n2)-c2cccs2)c1
Show InChI InChI=1S/C17H15N5OS2/c1-23-11-5-2-4-10(8-11)9-19-17-21-14(18)13-16(22-17)25-15(20-13)12-6-3-7-24-12/h2-8H,9H2,1H3,(H3,18,19,21,22)
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22n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50449642
PNG
(CHEMBL4167557)
Show SMILES Nc1nc(NCCc2ccco2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C15H13N5O2S/c16-12-11-14(23-13(18-11)10-4-2-8-22-10)20-15(19-12)17-6-5-9-3-1-7-21-9/h1-4,7-8H,5-6H2,(H3,16,17,19,20)
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23n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting meth...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50449651
PNG
(CHEMBL4172818)
Show SMILES Nc1nc(NCc2cnccn2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C14H11N7OS/c15-11-10-13(23-12(19-10)9-2-1-5-22-9)21-14(20-11)18-7-8-6-16-3-4-17-8/h1-6H,7H2,(H3,15,18,20,21)
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25n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50449650
PNG
(CHEMBL4167813)
Show SMILES Nc1nc(NCc2ccccn2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C15H12N6OS/c16-12-11-14(23-13(19-11)10-5-3-7-22-10)21-15(20-12)18-8-9-4-1-2-6-17-9/h1-7H,8H2,(H3,16,18,20,21)
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28n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50449639
PNG
(CHEMBL4168980)
Show SMILES COc1ccccc1CNc1nc(N)c2nc(sc2n1)-c1ccc(C)o1
Show InChI InChI=1S/C18H17N5O2S/c1-10-7-8-13(25-10)16-21-14-15(19)22-18(23-17(14)26-16)20-9-11-5-3-4-6-12(11)24-2/h3-8H,9H2,1-2H3,(H3,19,20,22,23)
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29n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449653
PNG
(CHEMBL4172715)
Show SMILES Cc1ccc(o1)-c1nc2c(N)nc(NCc3cccs3)nc2s1
Show InChI InChI=1S/C15H13N5OS2/c1-8-4-5-10(21-8)13-18-11-12(16)19-15(20-14(11)23-13)17-7-9-3-2-6-22-9/h2-6H,7H2,1H3,(H3,16,17,19,20)
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34n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50449641
PNG
(CHEMBL4175878)
Show SMILES COc1cccc(CNc2nc(N)c3nc(sc3n2)-c2cccs2)c1
Show InChI InChI=1S/C17H15N5OS2/c1-23-11-5-2-4-10(8-11)9-19-17-21-14(18)13-16(22-17)25-15(20-13)12-6-3-7-24-12/h2-8H,9H2,1H3,(H3,18,19,21,22)
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37n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50449640
PNG
(CHEMBL4172399)
Show SMILES Nc1nc(NCc2ccco2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C14H11N5O2S/c15-11-10-13(22-12(17-10)9-4-2-6-21-9)19-14(18-11)16-7-8-3-1-5-20-8/h1-6H,7H2,(H3,15,16,18,19)
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38n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50449643
PNG
(CHEMBL4168016)
Show SMILES Nc1nc(NCc2cccs2)nc2sc(nc12)-c1cccs1
Show InChI InChI=1S/C14H11N5S3/c15-11-10-13(22-12(17-10)9-4-2-6-21-9)19-14(18-11)16-7-8-3-1-5-20-8/h1-6H,7H2,(H3,15,16,18,19)
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38n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting meth...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50449635
PNG
(CHEMBL4175676)
Show SMILES Nc1nc(NCc2ccncc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C17H19ClN4O/c18-13-8-12(16-11(15(13)19)2-1-5-20-16)17(23)21-14-9-22-6-3-10(14)4-7-22/h1-2,5,8,10,14H,3-4,6-7,9,19H2,(H,21,23)
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47n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50449650
PNG
(CHEMBL4167813)
Show SMILES Nc1nc(NCc2ccccn2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C15H12N6OS/c16-12-11-14(23-13(19-11)10-5-3-7-22-10)21-15(20-12)18-8-9-4-1-2-6-17-9/h1-7H,8H2,(H3,16,18,20,21)
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59n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting meth...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50449652
PNG
(CHEMBL4172264)
Show SMILES Nc1nc(NCCc2cccs2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C15H13N5OS2/c16-12-11-14(23-13(18-11)10-4-1-7-21-10)20-15(19-12)17-6-5-9-3-2-8-22-9/h1-4,7-8H,5-6H2,(H3,16,17,19,20)
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65n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting meth...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50449654
PNG
(CHEMBL4165484)
Show SMILES COc1cccc(CNc2nc(N)c3nc(sc3n2)-c2ccc(C)o2)c1
Show InChI InChI=1S/C18H17N5O2S/c1-10-6-7-13(25-10)16-21-14-15(19)22-18(23-17(14)26-16)20-9-11-4-3-5-12(8-11)24-2/h3-8H,9H2,1-2H3,(H3,19,20,22,23)
PDB

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70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50449653
PNG
(CHEMBL4172715)
Show SMILES Cc1ccc(o1)-c1nc2c(N)nc(NCc3cccs3)nc2s1
Show InChI InChI=1S/C15H13N5OS2/c1-8-4-5-10(21-8)13-18-11-12(16)19-15(20-14(11)23-13)17-7-9-3-2-6-22-9/h2-6H,7H2,1H3,(H3,16,17,19,20)
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71n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50449643
PNG
(CHEMBL4168016)
Show SMILES Nc1nc(NCc2cccs2)nc2sc(nc12)-c1cccs1
Show InChI InChI=1S/C14H11N5S3/c15-11-10-13(22-12(17-10)9-4-2-6-21-9)19-14(18-11)16-7-8-3-1-5-20-8/h1-6H,7H2,(H3,15,16,18,19)
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73n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50449639
PNG
(CHEMBL4168980)
Show SMILES COc1ccccc1CNc1nc(N)c2nc(sc2n1)-c1ccc(C)o1
Show InChI InChI=1S/C18H17N5O2S/c1-10-7-8-13(25-10)16-21-14-15(19)22-18(23-17(14)26-16)20-9-11-5-3-4-6-12(11)24-2/h3-8H,9H2,1-2H3,(H3,19,20,22,23)
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141n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting meth...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449654
PNG
(CHEMBL4165484)
Show SMILES COc1cccc(CNc2nc(N)c3nc(sc3n2)-c2ccc(C)o2)c1
Show InChI InChI=1S/C18H17N5O2S/c1-10-6-7-13(25-10)16-21-14-15(19)22-18(23-17(14)26-16)20-9-11-4-3-5-12(8-11)24-2/h3-8H,9H2,1-2H3,(H3,19,20,22,23)
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144n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50449651
PNG
(CHEMBL4172818)
Show SMILES Nc1nc(NCc2cnccn2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C14H11N7OS/c15-11-10-13(23-12(19-10)9-2-1-5-22-9)21-14(20-11)18-7-8-6-16-3-4-17-8/h1-6H,7H2,(H3,15,18,20,21)
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157n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting meth...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50449654
PNG
(CHEMBL4165484)
Show SMILES COc1cccc(CNc2nc(N)c3nc(sc3n2)-c2ccc(C)o2)c1
Show InChI InChI=1S/C18H17N5O2S/c1-10-6-7-13(25-10)16-21-14-15(19)22-18(23-17(14)26-16)20-9-11-4-3-5-12(8-11)24-2/h3-8H,9H2,1-2H3,(H3,19,20,22,23)
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160n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting meth...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50449637
PNG
(CHEMBL4162638)
Show SMILES Nc1nc(NCCc2cccnc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C17H20N2O2/c20-13-3-4-14-15(9-18-16(14)8-13)17(21)7-10-5-11-1-2-12(6-10)19-11/h3-4,8-12,18-20H,1-2,5-7H2
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174n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting meth...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(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)
PDB

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178n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50449638
PNG
(CHEMBL4162037)
Show SMILES COc1ccccc1CNc1nc(N)c2nc(sc2n1)-c1cccs1
Show InChI InChI=1S/C17H15N5OS2/c1-23-11-6-3-2-5-10(11)9-19-17-21-14(18)13-16(22-17)25-15(20-13)12-7-4-8-24-12/h2-8H,9H2,1H3,(H3,18,19,21,22)
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275n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting meth...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50449641
PNG
(CHEMBL4175878)
Show SMILES COc1cccc(CNc2nc(N)c3nc(sc3n2)-c2cccs2)c1
Show InChI InChI=1S/C17H15N5OS2/c1-23-11-5-2-4-10(8-11)9-19-17-21-14(18)13-16(22-17)25-15(20-13)12-6-3-7-24-12/h2-8H,9H2,1H3,(H3,18,19,21,22)
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430n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting meth...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A3


(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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674n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting meth...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50449635
PNG
(CHEMBL4175676)
Show SMILES Nc1nc(NCc2ccncc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C17H19ClN4O/c18-13-8-12(16-11(15(13)19)2-1-5-20-16)17(23)21-14-9-22-6-3-10(14)4-7-22/h1-2,5,8,10,14H,3-4,6-7,9,19H2,(H,21,23)
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827n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting meth...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449640
PNG
(CHEMBL4172399)
Show SMILES Nc1nc(NCc2ccco2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C14H11N5O2S/c15-11-10-13(22-12(17-10)9-4-2-6-21-9)19-14(18-11)16-7-8-3-1-5-20-8/h1-6H,7H2,(H3,15,16,18,19)
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n/an/a 0.00160n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inverse agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins i...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449648
PNG
(CHEMBL4161758)
Show SMILES Nc1nc(NCc2cccs2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C14H11N5OS2/c15-11-10-13(22-12(17-10)9-4-1-5-20-9)19-14(18-11)16-7-8-3-2-6-21-8/h1-6H,7H2,(H3,15,16,18,19)
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n/an/a 0.00170n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inverse agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins i...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449652
PNG
(CHEMBL4172264)
Show SMILES Nc1nc(NCCc2cccs2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C15H13N5OS2/c16-12-11-14(23-13(18-11)10-4-1-7-21-10)20-15(19-12)17-6-5-9-3-2-8-22-9/h1-4,7-8H,5-6H2,(H3,16,17,19,20)
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n/an/a 0.00640n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inverse agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins i...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
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