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Compile Data Set for Download or QSAR

Found 701 hits with Last Name = 'petzer' and Initial = 'a'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140279
PNG
(CHEMBL3754252)
Show SMILES CC(C)N(C(C)C)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C23H26N4O2/c1-15(2)27(16(3)4)23(28)29-19-12-8-11-18(13-19)21-14-20(25-22(24)26-21)17-9-6-5-7-10-17/h5-16H,1-4H3,(H2,24,25,26)
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0.175n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140285
PNG
(CHEMBL3752439)
Show SMILES CCN(CC)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C21H22N4O2/c1-3-25(4-2)21(26)27-17-12-8-11-16(13-17)19-14-18(23-20(22)24-19)15-9-6-5-7-10-15/h5-14H,3-4H2,1-2H3,(H2,22,23,24)
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0.468n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140307
PNG
(CHEMBL3754358)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N2CCCC2)c1)-c1ccccc1
Show InChI InChI=1S/C21H20N4O2/c22-20-23-18(15-7-2-1-3-8-15)14-19(24-20)16-9-6-10-17(13-16)27-21(26)25-11-4-5-12-25/h1-3,6-10,13-14H,4-5,11-12H2,(H2,22,23,24)
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0.835n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140277
PNG
(CHEMBL3752923)
Show SMILES CN(C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H20N4O2/c1-28(19-12-6-3-7-13-19)24(29)30-20-14-8-11-18(15-20)22-16-21(26-23(25)27-22)17-9-4-2-5-10-17/h2-16H,1H3,(H2,25,26,27)
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1.10n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
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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1.20n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140314
PNG
(CHEMBL3753390)
Show SMILES CN1CCN(CC1)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C22H23N5O2/c1-26-10-12-27(13-11-26)22(28)29-18-9-5-8-17(14-18)20-15-19(24-21(23)25-20)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3,(H2,23,24,25)
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1.60n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
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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2n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in rat striatal membrane


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140314
PNG
(CHEMBL3753390)
Show SMILES CN1CCN(CC1)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C22H23N5O2/c1-26-10-12-27(13-11-26)22(28)29-18-9-5-8-17(14-18)20-15-19(24-21(23)25-20)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3,(H2,23,24,25)
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2n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140342
PNG
(CHEMBL3753339)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N2CCCCC2)c1)-c1ccccc1
Show InChI InChI=1S/C22H22N4O2/c23-21-24-19(16-8-3-1-4-9-16)15-20(25-21)17-10-7-11-18(14-17)28-22(27)26-12-5-2-6-13-26/h1,3-4,7-11,14-15H,2,5-6,12-13H2,(H2,23,24,25)
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2n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140286
PNG
(CHEMBL3751996)
Show SMILES CN(C)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C19H18N4O2/c1-23(2)19(24)25-15-10-6-9-14(11-15)17-12-16(21-18(20)22-17)13-7-4-3-5-8-13/h3-12H,1-2H3,(H2,20,21,22)
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2.10n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140312
PNG
(CHEMBL3754167)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N2CCOCC2)c1)-c1ccccc1
Show InChI InChI=1S/C21H20N4O3/c22-20-23-18(15-5-2-1-3-6-15)14-19(24-20)16-7-4-8-17(13-16)28-21(26)25-9-11-27-12-10-25/h1-8,13-14H,9-12H2,(H2,22,23,24)
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2.70n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50145630
PNG
(CHEMBL3764447)
Show SMILES Clc1ccc(COc2ccc3sc(=O)oc3c2)cc1
Show InChI InChI=1S/C14H9ClO3S/c15-10-3-1-9(2-4-10)8-17-11-5-6-13-12(7-11)18-14(16)19-13/h1-7H,8H2
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3.5n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Competition inhibition of recombinant human MAO-B pretreated with compound for 15 mins followed by addition of 50 uM kynuramine as substrate by Linew...


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140312
PNG
(CHEMBL3754167)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N2CCOCC2)c1)-c1ccccc1
Show InChI InChI=1S/C21H20N4O3/c22-20-23-18(15-5-2-1-3-6-15)14-19(24-20)16-7-4-8-17(13-16)28-21(26)25-9-11-27-12-10-25/h1-8,13-14H,9-12H2,(H2,22,23,24)
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3.5n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50145630
PNG
(CHEMBL3764447)
Show SMILES Clc1ccc(COc2ccc3sc(=O)oc3c2)cc1
Show InChI InChI=1S/C14H9ClO3S/c15-10-3-1-9(2-4-10)8-17-11-5-6-13-12(7-11)18-14(16)19-13/h1-7H,8H2
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3.90n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B pretreated with compound for 15 mins followed by addition of 50 uM kynuramine as substrate by Michaelis-Menten ...


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50017430
PNG
(CHEMBL3288298)
Show SMILES Ic1cccc(COc2ccc3C(=O)CCCc3c2)c1
Show InChI InChI=1S/C17H15IO2/c18-14-5-1-3-12(9-14)11-20-15-7-8-16-13(10-15)4-2-6-17(16)19/h1,3,5,7-10H,2,4,6,11H2
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7.10n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human MAO-B using kynuramine as substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 24: 2758-63 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.021
BindingDB Entry DOI: 10.7270/Q2K93936
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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8.5n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140342
PNG
(CHEMBL3753339)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N2CCCCC2)c1)-c1ccccc1
Show InChI InChI=1S/C22H22N4O2/c23-21-24-19(16-8-3-1-4-9-16)15-20(25-21)17-10-7-11-18(14-17)28-22(27)26-12-5-2-6-13-26/h1,3-4,7-11,14-15H,2,5-6,12-13H2,(H2,23,24,25)
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8.90n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50402336
PNG
(CHEMBL2206107)
Show SMILES Cn1c(SCCc2ccc(Cl)cc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H17ClN4O2S/c1-19-12-13(20(2)16(23)21(3)14(12)22)18-15(19)24-9-8-10-4-6-11(17)7-5-10/h4-7H,8-9H2,1-3H3
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9.80n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant MAO-B expressed in insect cell microsome using kynuramine as substrate by Morrison equation analysis


Bioorg Med Chem 20: 7040-50 (2012)


Article DOI: 10.1016/j.bmc.2012.10.005
BindingDB Entry DOI: 10.7270/Q2QZ2C4W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140343
PNG
(CHEMBL3754574)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1)-c1ccccc1
Show InChI InChI=1S/C29H22N4O2/c30-28-31-26(21-11-4-1-5-12-21)20-27(32-28)22-13-10-18-25(19-22)35-29(34)33(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-20H,(H2,30,31,32)
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11n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM110150
PNG
((E)-8-[3-(Trifluoromethyl)styryl]-1,3-diethyl-7- m...)
Show SMILES CCn1c2nc(\C=C\c3cccc(c3)C(F)(F)F)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C19H19F3N4O2/c1-4-25-16-15(17(27)26(5-2)18(25)28)24(3)14(23-16)10-9-12-7-6-8-13(11-12)19(20,21)22/h6-11H,4-5H2,1-3H3/b10-9+
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11.9n/an/an/an/an/an/an/an/a



North-West University, Private Bag X6001, Potchefstroom 2520, South Africa





Bioorg Chem 49: 49-58 (2013)


Article DOI: 10.1016/j.bioorg.2013.06.006
BindingDB Entry DOI: 10.7270/Q21V5CM2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140279
PNG
(CHEMBL3754252)
Show SMILES CC(C)N(C(C)C)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C23H26N4O2/c1-15(2)27(16(3)4)23(28)29-19-12-8-11-18(13-19)21-14-20(25-22(24)26-21)17-9-6-5-7-10-17/h5-16H,1-4H3,(H2,24,25,26)
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12n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50402336
PNG
(CHEMBL2206107)
Show SMILES Cn1c(SCCc2ccc(Cl)cc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H17ClN4O2S/c1-19-12-13(20(2)16(23)21(3)14(12)22)18-15(19)24-9-8-10-4-6-11(17)7-5-10/h4-7H,8-9H2,1-3H3
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13n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant MAO-B expressed in insect cell microsome using kynuramine as substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem 20: 7040-50 (2012)


Article DOI: 10.1016/j.bmc.2012.10.005
BindingDB Entry DOI: 10.7270/Q2QZ2C4W
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50063522
PNG
(CHEMBL3398531)
Show SMILES Cc1ccc(cc1)-c1[nH]c2cc(C#N)c(cc2c1Cl)C#N
Show InChI InChI=1S/C17H10ClN3/c1-10-2-4-11(5-3-10)17-16(18)14-6-12(8-19)13(9-20)7-15(14)21-17/h2-7,21H,1H3
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16n/an/an/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B assessed as kynuramine substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM110148
PNG
((E)-8-(3-Bromostyryl)-1,3-diethyl-7-methylxanthine...)
Show SMILES CCn1c2nc(\C=C\c3cccc(Br)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C18H19BrN4O2/c1-4-22-16-15(17(24)23(5-2)18(22)25)21(3)14(20-16)10-9-12-7-6-8-13(19)11-12/h6-11H,4-5H2,1-3H3/b10-9+
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17.2n/an/an/an/an/an/an/an/a



North-West University, Private Bag X6001, Potchefstroom 2520, South Africa





Bioorg Chem 49: 49-58 (2013)


Article DOI: 10.1016/j.bioorg.2013.06.006
BindingDB Entry DOI: 10.7270/Q21V5CM2
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50063522
PNG
(CHEMBL3398531)
Show SMILES Cc1ccc(cc1)-c1[nH]c2cc(C#N)c(cc2c1Cl)C#N
Show InChI InChI=1S/C17H10ClN3/c1-10-2-4-11(5-3-10)17-16(18)14-6-12(8-19)13(9-20)7-15(14)21-17/h2-7,21H,1H3
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18n/an/an/an/an/an/an/an/a



Yaroslavl State Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A assessed as kynuramine substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 25: 1206-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.061
BindingDB Entry DOI: 10.7270/Q2M32XDJ
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140285
PNG
(CHEMBL3752439)
Show SMILES CCN(CC)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C21H22N4O2/c1-3-25(4-2)21(26)27-17-12-8-11-16(13-17)19-14-18(23-20(22)24-19)15-9-6-5-7-10-15/h5-14H,3-4H2,1-2H3,(H2,22,23,24)
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23n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM110145
PNG
((E)-8-(3-Chlorostyryl)-1,3-diethyl-7-methylxanthin...)
Show SMILES CCn1c2nc(\C=C\c3cccc(Cl)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C18H19ClN4O2/c1-4-22-16-15(17(24)23(5-2)18(22)25)21(3)14(20-16)10-9-12-7-6-8-13(19)11-12/h6-11H,4-5H2,1-3H3/b10-9+
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24.3n/an/an/an/an/an/an/an/a



North-West University, Private Bag X6001, Potchefstroom 2520, South Africa





Bioorg Chem 49: 49-58 (2013)


Article DOI: 10.1016/j.bioorg.2013.06.006
BindingDB Entry DOI: 10.7270/Q21V5CM2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140307
PNG
(CHEMBL3754358)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N2CCCC2)c1)-c1ccccc1
Show InChI InChI=1S/C21H20N4O2/c22-20-23-18(15-7-2-1-3-8-15)14-19(24-20)16-9-6-10-17(13-16)27-21(26)25-11-4-5-12-25/h1-3,6-10,13-14H,4-5,11-12H2,(H2,22,23,24)
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25n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50017491
PNG
(CHEMBL3288301)
Show SMILES O=C1CCCc2cc(OCc3cccc(c3)C#N)ccc12
Show InChI InChI=1S/C18H15NO2/c19-11-13-3-1-4-14(9-13)12-21-16-7-8-17-15(10-16)5-2-6-18(17)20/h1,3-4,7-10H,2,5-6,12H2
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25n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human MAO-A using kynuramine as substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 24: 2758-63 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.021
BindingDB Entry DOI: 10.7270/Q2K93936
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM110137
PNG
((E)-8-(3-Bromostyryl)-1,3,7-trimethylxanthine (4c))
Show SMILES Cn1c(\C=C\c2cccc(Br)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H15BrN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
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28.4n/an/an/an/an/an/an/an/a



North-West University, Private Bag X6001, Potchefstroom 2520, South Africa





Bioorg Chem 49: 49-58 (2013)


Article DOI: 10.1016/j.bioorg.2013.06.006
BindingDB Entry DOI: 10.7270/Q21V5CM2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM110149
PNG
((E)-8-(4-Bromostyryl)-1,3-diethyl-7-methylxanthine...)
Show SMILES CCn1c2nc(\C=C\c3ccc(Br)cc3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C18H19BrN4O2/c1-4-22-16-15(17(24)23(5-2)18(22)25)21(3)14(20-16)11-8-12-6-9-13(19)10-7-12/h6-11H,4-5H2,1-3H3/b11-8+
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28.9n/an/an/an/an/an/an/an/a



North-West University, Private Bag X6001, Potchefstroom 2520, South Africa





Bioorg Chem 49: 49-58 (2013)


Article DOI: 10.1016/j.bioorg.2013.06.006
BindingDB Entry DOI: 10.7270/Q21V5CM2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM110141
PNG
((E)-8-(3,4-Dichlorostyryl)-1,3-dimethyl-7-ethylxan...)
Show SMILES CCn1c(\C=C\c2ccc(Cl)c(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C17H16Cl2N4O2/c1-4-23-13(8-6-10-5-7-11(18)12(19)9-10)20-15-14(23)16(24)22(3)17(25)21(15)2/h5-9H,4H2,1-3H3/b8-6+
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32.9n/an/an/an/an/an/an/an/a



North-West University, Private Bag X6001, Potchefstroom 2520, South Africa





Bioorg Chem 49: 49-58 (2013)


Article DOI: 10.1016/j.bioorg.2013.06.006
BindingDB Entry DOI: 10.7270/Q21V5CM2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140277
PNG
(CHEMBL3752923)
Show SMILES CN(C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H20N4O2/c1-28(19-12-6-3-7-13-19)24(29)30-20-14-8-11-18(15-20)22-16-21(26-23(25)27-22)17-9-4-2-5-10-17/h2-16H,1H3,(H2,25,26,27)
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40n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50068025
PNG
(CHEMBL3402197)
Show SMILES Brc1cccc(COc2ccc3OCCOc3c2)c1
Show InChI InChI=1S/C15H13BrO3/c16-12-3-1-2-11(8-12)10-19-13-4-5-14-15(9-13)18-7-6-17-14/h1-5,8-9H,6-7,10H2
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41n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant MAOB using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by Linewe...


Bioorg Med Chem Lett 25: 1896-900 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.040
BindingDB Entry DOI: 10.7270/Q2PC3429
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM110136
PNG
((E)-8-(3,4-Dichlorostyryl)caffeine (4b))
Show SMILES Cn1c(\C=C\c2ccc(Cl)c(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H14Cl2N4O2/c1-20-12(7-5-9-4-6-10(17)11(18)8-9)19-14-13(20)15(23)22(3)16(24)21(14)2/h4-8H,1-3H3/b7-5+
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44.8n/an/an/an/an/an/an/an/a



North-West University, Private Bag X6001, Potchefstroom 2520, South Africa





Bioorg Chem 49: 49-58 (2013)


Article DOI: 10.1016/j.bioorg.2013.06.006
BindingDB Entry DOI: 10.7270/Q21V5CM2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140286
PNG
(CHEMBL3751996)
Show SMILES CN(C)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C19H18N4O2/c1-23(2)19(24)25-15-10-6-9-14(11-15)17-12-16(21-18(20)22-17)13-7-4-3-5-8-13/h3-12H,1-2H3,(H2,20,21,22)
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52n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM110142
PNG
((E)-8-(3-Bromostyryl)-1,3-dimethyl-7-ethylxanthine...)
Show SMILES CCn1c(\C=C\c2cccc(Br)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C17H17BrN4O2/c1-4-22-13(9-8-11-6-5-7-12(18)10-11)19-15-14(22)16(23)21(3)17(24)20(15)2/h5-10H,4H2,1-3H3/b9-8+
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58.2n/an/an/an/an/an/an/an/a



North-West University, Private Bag X6001, Potchefstroom 2520, South Africa





Bioorg Chem 49: 49-58 (2013)


Article DOI: 10.1016/j.bioorg.2013.06.006
BindingDB Entry DOI: 10.7270/Q21V5CM2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM110155
PNG
((E)-8-(4-Bromostyryl)-1,3,7-triethylxanthine (7e))
Show SMILES CCn1c(\C=C\c2ccc(Br)cc2)nc2n(CC)c(=O)n(CC)c(=O)c12
Show InChI InChI=1S/C19H21BrN4O2/c1-4-22-15(12-9-13-7-10-14(20)11-8-13)21-17-16(22)18(25)24(6-3)19(26)23(17)5-2/h7-12H,4-6H2,1-3H3/b12-9+
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83n/an/an/an/an/an/an/an/a



North-West University, Private Bag X6001, Potchefstroom 2520, South Africa





Bioorg Chem 49: 49-58 (2013)


Article DOI: 10.1016/j.bioorg.2013.06.006
BindingDB Entry DOI: 10.7270/Q21V5CM2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM110144
PNG
((E)-8-[3-(Trifluoromethyl)styryl]-1,3-dimethyl-7-e...)
Show SMILES CCn1c(\C=C\c2cccc(c2)C(F)(F)F)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C18H17F3N4O2/c1-4-25-13(9-8-11-6-5-7-12(10-11)18(19,20)21)22-15-14(25)16(26)24(3)17(27)23(15)2/h5-10H,4H2,1-3H3/b9-8+
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93.8n/an/an/an/an/an/an/an/a



North-West University, Private Bag X6001, Potchefstroom 2520, South Africa





Bioorg Chem 49: 49-58 (2013)


Article DOI: 10.1016/j.bioorg.2013.06.006
BindingDB Entry DOI: 10.7270/Q21V5CM2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM110140
PNG
((E)-8-(4-Chlorostyryl)-1,3-dimethyl-7-ethylxanthin...)
Show SMILES CCn1c(\C=C\c2ccc(Cl)cc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C17H17ClN4O2/c1-4-22-13(10-7-11-5-8-12(18)9-6-11)19-15-14(22)16(23)21(3)17(24)20(15)2/h5-10H,4H2,1-3H3/b10-7+
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95.3n/an/an/an/an/an/an/an/a



North-West University, Private Bag X6001, Potchefstroom 2520, South Africa





Bioorg Chem 49: 49-58 (2013)


Article DOI: 10.1016/j.bioorg.2013.06.006
BindingDB Entry DOI: 10.7270/Q21V5CM2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50047157
PNG
((E)-8-[3-(Trifluoromethyl)styryl]-1,3,7-trimethylx...)
Show SMILES Cn1c(\C=C\c2cccc(c2)C(F)(F)F)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C17H15F3N4O2/c1-22-12(8-7-10-5-4-6-11(9-10)17(18,19)20)21-14-13(22)15(25)24(3)16(26)23(14)2/h4-9H,1-3H3/b8-7+
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125n/an/an/an/an/an/an/an/a



North-West University, Private Bag X6001, Potchefstroom 2520, South Africa





Bioorg Chem 49: 49-58 (2013)


Article DOI: 10.1016/j.bioorg.2013.06.006
BindingDB Entry DOI: 10.7270/Q21V5CM2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM110138
PNG
((E)-8-(4-Bromostyryl)-1,3,7-trimethylxanthine (4d))
Show SMILES Cn1c(\C=C\c2ccc(Br)cc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H15BrN4O2/c1-19-12(9-6-10-4-7-11(17)8-5-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b9-6+
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127n/an/an/an/an/an/an/an/a



North-West University, Private Bag X6001, Potchefstroom 2520, South Africa





Bioorg Chem 49: 49-58 (2013)


Article DOI: 10.1016/j.bioorg.2013.06.006
BindingDB Entry DOI: 10.7270/Q21V5CM2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50420978
PNG
(8-Phenoxymethylcaffeine (8a) | CHEMBL2088299)
Show SMILES Cn1c(COc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C15H16N4O3/c1-17-11(9-22-10-7-5-4-6-8-10)16-13-12(17)14(20)19(3)15(21)18(13)2/h4-8H,9H2,1-3H3
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137n/an/an/an/an/an/an/an/a



North-West University, Private Bag X6001, Potchefstroom 2520, South Africa





Bioorg Chem 49: 49-58 (2013)


Article DOI: 10.1016/j.bioorg.2013.06.006
BindingDB Entry DOI: 10.7270/Q21V5CM2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM110154
PNG
((E)-8-(3-Bromostyryl)-1,3,7-triethylxanthine (7d))
Show SMILES CCn1c(\C=C\c2cccc(Br)c2)nc2n(CC)c(=O)n(CC)c(=O)c12
Show InChI InChI=1S/C19H21BrN4O2/c1-4-22-15(11-10-13-8-7-9-14(20)12-13)21-17-16(22)18(25)24(6-3)19(26)23(17)5-2/h7-12H,4-6H2,1-3H3/b11-10+
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161n/an/an/an/an/an/an/an/a



North-West University, Private Bag X6001, Potchefstroom 2520, South Africa





Bioorg Chem 49: 49-58 (2013)


Article DOI: 10.1016/j.bioorg.2013.06.006
BindingDB Entry DOI: 10.7270/Q21V5CM2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50425477
PNG
((E)-8-(4-Chlorostyryl)caffeine (4a) | CHEMBL231328...)
Show SMILES Cn1c(\C=C\c2ccc(Cl)cc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H15ClN4O2/c1-19-12(9-6-10-4-7-11(17)8-5-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b9-6+
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169n/an/an/an/an/an/an/an/a



North-West University, Private Bag X6001, Potchefstroom 2520, South Africa





Bioorg Chem 49: 49-58 (2013)


Article DOI: 10.1016/j.bioorg.2013.06.006
BindingDB Entry DOI: 10.7270/Q21V5CM2
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50145630
PNG
(CHEMBL3764447)
Show SMILES Clc1ccc(COc2ccc3sc(=O)oc3c2)cc1
Show InChI InChI=1S/C14H9ClO3S/c15-10-3-1-9(2-4-10)8-17-11-5-6-13-12(7-11)18-14(16)19-13/h1-7H,8H2
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360n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Competition inhibition of recombinant human MAO-A pretreated with compound for 15 mins followed by addition of 50 uM kynuramine as substrate by Linew...


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50393880
PNG
(CHEMBL2158245)
Show SMILES COc1ccc(CSc2ccc3C(=O)NC(=O)c3c2)cc1
Show InChI InChI=1S/C16H13NO3S/c1-20-11-4-2-10(3-5-11)9-21-12-6-7-13-14(8-12)16(19)17-15(13)18/h2-8H,9H2,1H3,(H,17,18,19)
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369n/an/an/an/an/an/an/an/a



North-West University



Assay Description
For the A2a receptor binding study, the incubation contained 10 mg of the original tissue weight of the striatal membranes, 4 nM [3H]NECA, 50 nM CPA,...


Bioorg Chem 59: 117-23 (2015)


Article DOI: 10.1016/j.bioorg.2015.02.005
BindingDB Entry DOI: 10.7270/Q22J69KC
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM110139
PNG
((E)-8-(3-Chlorostyryl)-1,3-dimethyl-7-ethylxanthin...)
Show SMILES CCn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C17H17ClN4O2/c1-4-22-13(9-8-11-6-5-7-12(18)10-11)19-15-14(22)16(23)21(3)17(24)20(15)2/h5-10H,4H2,1-3H3/b9-8+
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421n/an/an/an/an/an/an/an/a



North-West University, Private Bag X6001, Potchefstroom 2520, South Africa





Bioorg Chem 49: 49-58 (2013)


Article DOI: 10.1016/j.bioorg.2013.06.006
BindingDB Entry DOI: 10.7270/Q21V5CM2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM110153
PNG
((E)-8-(3,4-Dichlorostyryl)-1,3,7-triethylxanthine ...)
Show SMILES CCn1c(\C=C\c2ccc(Cl)c(Cl)c2)nc2n(CC)c(=O)n(CC)c(=O)c12
Show InChI InChI=1S/C19H20Cl2N4O2/c1-4-23-15(10-8-12-7-9-13(20)14(21)11-12)22-17-16(23)18(26)25(6-3)19(27)24(17)5-2/h7-11H,4-6H2,1-3H3/b10-8+
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428n/an/an/an/an/an/an/an/a



North-West University, Private Bag X6001, Potchefstroom 2520, South Africa





Bioorg Chem 49: 49-58 (2013)


Article DOI: 10.1016/j.bioorg.2013.06.006
BindingDB Entry DOI: 10.7270/Q21V5CM2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140343
PNG
(CHEMBL3754574)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1)-c1ccccc1
Show InChI InChI=1S/C29H22N4O2/c30-28-31-26(21-11-4-1-5-12-21)20-27(32-28)22-13-10-18-25(19-22)35-29(34)33(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-20H,(H2,30,31,32)
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451n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
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