Compile Data Set for Download or QSAR
Found 135 Enz. Inhib. hit(s) with all data for entry = 4259
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50004566(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinaz...)
Show SMILES Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)
Affinity DataKi:  0.350nM ΔG°:  -54.0kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50004566(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinaz...)
Show SMILES Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)
Affinity DataKi:  0.450nM ΔG°:  -53.3kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50004566(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinaz...)
Show SMILES Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)
Affinity DataKi:  0.840nM ΔG°:  -51.8kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50004566(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinaz...)
Show SMILES Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)
Affinity DataKi:  0.910nM ΔG°:  -51.6kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM21220((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
Affinity DataKi:  1.5nM ΔG°:  -50.4kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM21220((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
Affinity DataKi:  2.20nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50208817((2S,3S,4R,5R)-N-ethyl-5-(6-guanidino-9H-purin-9-yl...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N=C(N)N)ncnc12
Show InChI InChI=1S/C13H18N8O4/c1-2-16-11(24)8-6(22)7(23)12(25-8)21-4-19-5-9(20-13(14)15)17-3-18-10(5)21/h3-4,6-8,12,22-23H,2H2,1H3,(H,16,24)(H4,14,15,17,18,20)/t6-,7+,8-,12+/m0/s1
Affinity DataKi:  5.10nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A1(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM21220((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
Affinity DataKi:  6.80nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A1(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50208817((2S,3S,4R,5R)-N-ethyl-5-(6-guanidino-9H-purin-9-yl...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N=C(N)N)ncnc12
Show InChI InChI=1S/C13H18N8O4/c1-2-16-11(24)8-6(22)7(23)12(25-8)21-4-19-5-9(20-13(14)15)17-3-18-10(5)21/h3-4,6-8,12,22-23H,2H2,1H3,(H,16,24)(H4,14,15,17,18,20)/t6-,7+,8-,12+/m0/s1
Affinity DataKi:  7nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM21220((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
Affinity DataKi:  9.30nM ΔG°:  -45.8kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A1(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59206(Adenosine analog, 11)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCO
Show InChI InChI=1S/C12H16N6O5/c13-9-5-10(16-3-15-9)18(4-17-5)12-7(21)6(20)8(23-12)11(22)14-1-2-19/h3-4,6-8,12,19-21H,1-2H2,(H,14,22)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
Affinity DataKi:  12.8nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM21220((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
Affinity DataKi:  16nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50185934((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydr...)
Show SMILES NNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C10H13N7O4/c11-7-3-8(14-1-13-7)17(2-15-3)10-5(19)4(18)6(21-10)9(20)16-12/h1-2,4-6,10,18-19H,12H2,(H,16,20)(H2,11,13,14)/t4-,5+,6-,10+/m0/s1
Affinity DataKi:  16.4nM ΔG°:  -44.4kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM21220((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
Affinity DataKi:  21.4nM ΔG°:  -43.8kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50163021((2R,3R,4S,5R)-2-(2-Amino-6-methylamino-purin-9-yl)...)
Show SMILES CNc1nc(N)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H16N6O4/c1-13-8-5-9(16-11(12)15-8)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H3,12,13,15,16)/t4-,6-,7-,10-/m1/s1
Affinity DataKi:  39nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A1(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50080390((2R,3R,4S,5R)-2-(6-(2-methyl-benzylamino)-9H-purin...)
Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1
Affinity DataKi:  39.3nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59206(Adenosine analog, 11)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCO
Show InChI InChI=1S/C12H16N6O5/c13-9-5-10(16-3-15-9)18(4-17-5)12-7(21)6(20)8(23-12)11(22)14-1-2-19/h3-4,6-8,12,19-21H,1-2H2,(H,14,22)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
Affinity DataKi:  41.7nM ΔG°:  -42.1kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50080390((2R,3R,4S,5R)-2-(6-(2-methyl-benzylamino)-9H-purin...)
Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1
Affinity DataKi:  47.2nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59208(Adenosine analog, 13)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3C)ncnc12
Show InChI InChI=1S/C20H24N6O4/c1-3-21-19(29)16-14(27)15(28)20(30-16)26-10-25-13-17(23-9-24-18(13)26)22-8-12-7-5-4-6-11(12)2/h4-7,9-10,14-16,20,27-28H,3,8H2,1-2H3,(H,21,29)(H,22,23,24)/t14-,15+,16-,20+/m0/s1
Affinity DataKi:  78.8nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A1(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59208(Adenosine analog, 13)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3C)ncnc12
Show InChI InChI=1S/C20H24N6O4/c1-3-21-19(29)16-14(27)15(28)20(30-16)26-10-25-13-17(23-9-24-18(13)26)22-8-12-7-5-4-6-11(12)2/h4-7,9-10,14-16,20,27-28H,3,8H2,1-2H3,(H,21,29)(H,22,23,24)/t14-,15+,16-,20+/m0/s1
Affinity DataKi:  106nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A1(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50185934((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydr...)
Show SMILES NNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C10H13N7O4/c11-7-3-8(14-1-13-7)17(2-15-3)10-5(19)4(18)6(21-10)9(20)16-12/h1-2,4-6,10,18-19H,12H2,(H,16,20)(H2,11,13,14)/t4-,5+,6-,10+/m0/s1
Affinity DataKi:  171nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A1(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50106539((2S,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy...)
Show SMILES NCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H17N7O4/c13-1-2-15-11(22)8-6(20)7(21)12(23-8)19-4-18-5-9(14)16-3-17-10(5)19/h3-4,6-8,12,20-21H,1-2,13H2,(H,15,22)(H2,14,16,17)/t6-,7+,8-,12+/m0/s1
Affinity DataKi:  245nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59208(Adenosine analog, 13)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3C)ncnc12
Show InChI InChI=1S/C20H24N6O4/c1-3-21-19(29)16-14(27)15(28)20(30-16)26-10-25-13-17(23-9-24-18(13)26)22-8-12-7-5-4-6-11(12)2/h4-7,9-10,14-16,20,27-28H,3,8H2,1-2H3,(H,21,29)(H,22,23,24)/t14-,15+,16-,20+/m0/s1
Affinity DataKi:  246nM ΔG°:  -37.7kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59209(Adenosine analog, 14)
Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCN
Show InChI InChI=1S/C20H25N7O4/c1-11-4-2-3-5-12(11)8-23-17-13-18(25-9-24-17)27(10-26-13)20-15(29)14(28)16(31-20)19(30)22-7-6-21/h2-5,9-10,14-16,20,28-29H,6-8,21H2,1H3,(H,22,30)(H,23,24,25)/t14-,15+,16-,20+/m0/s1
Affinity DataKi:  320nM ΔG°:  -37.1kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A1(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59210(Adenosine analog, 15)
Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCO
Show InChI InChI=1S/C20H24N6O5/c1-11-4-2-3-5-12(11)8-22-17-13-18(24-9-23-17)26(10-25-13)20-15(29)14(28)16(31-20)19(30)21-6-7-27/h2-5,9-10,14-16,20,27-29H,6-8H2,1H3,(H,21,30)(H,22,23,24)/t14-,15+,16-,20+/m0/s1
Affinity DataKi:  368nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50185934((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydr...)
Show SMILES NNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C10H13N7O4/c11-7-3-8(14-1-13-7)17(2-15-3)10-5(19)4(18)6(21-10)9(20)16-12/h1-2,4-6,10,18-19H,12H2,(H,16,20)(H2,11,13,14)/t4-,5+,6-,10+/m0/s1
Affinity DataKi:  378nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59207(Adenosine analog, 12)
Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NN
Show InChI InChI=1S/C18H21N7O4/c1-9-4-2-3-5-10(9)6-20-15-11-16(22-7-21-15)25(8-23-11)18-13(27)12(26)14(29-18)17(28)24-19/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,24,28)(H,20,21,22)/t12-,13+,14-,18+/m0/s1
Affinity DataKi:  394nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59210(Adenosine analog, 15)
Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCO
Show InChI InChI=1S/C20H24N6O5/c1-11-4-2-3-5-12(11)8-22-17-13-18(24-9-23-17)26(10-25-13)20-15(29)14(28)16(31-20)19(30)21-6-7-27/h2-5,9-10,14-16,20,27-29H,6-8H2,1H3,(H,21,30)(H,22,23,24)/t14-,15+,16-,20+/m0/s1
Affinity DataKi:  443nM ΔG°:  -36.3kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59210(Adenosine analog, 15)
Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCO
Show InChI InChI=1S/C20H24N6O5/c1-11-4-2-3-5-12(11)8-22-17-13-18(24-9-23-17)26(10-25-13)20-15(29)14(28)16(31-20)19(30)21-6-7-27/h2-5,9-10,14-16,20,27-29H,6-8H2,1H3,(H,21,30)(H,22,23,24)/t14-,15+,16-,20+/m0/s1
Affinity DataKi:  444nM ΔG°:  -36.3kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A1(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50163021((2R,3R,4S,5R)-2-(2-Amino-6-methylamino-purin-9-yl)...)
Show SMILES CNc1nc(N)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H16N6O4/c1-13-8-5-9(16-11(12)15-8)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H3,12,13,15,16)/t4-,6-,7-,10-/m1/s1
Affinity DataKi:  484nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50106539((2S,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy...)
Show SMILES NCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H17N7O4/c13-1-2-15-11(22)8-6(20)7(21)12(23-8)19-4-18-5-9(14)16-3-17-10(5)19/h3-4,6-8,12,20-21H,1-2,13H2,(H,15,22)(H2,14,16,17)/t6-,7+,8-,12+/m0/s1
Affinity DataKi:  493nM ΔG°:  -36.0kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59206(Adenosine analog, 11)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCO
Show InChI InChI=1S/C12H16N6O5/c13-9-5-10(16-3-15-9)18(4-17-5)12-7(21)6(20)8(23-12)11(22)14-1-2-19/h3-4,6-8,12,19-21H,1-2H2,(H,14,22)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
Affinity DataKi:  505nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59207(Adenosine analog, 12)
Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NN
Show InChI InChI=1S/C18H21N7O4/c1-9-4-2-3-5-10(9)6-20-15-11-16(22-7-21-15)25(8-23-11)18-13(27)12(26)14(29-18)17(28)24-19/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,24,28)(H,20,21,22)/t12-,13+,14-,18+/m0/s1
Affinity DataKi:  545nM ΔG°:  -35.8kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50208817((2S,3S,4R,5R)-N-ethyl-5-(6-guanidino-9H-purin-9-yl...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N=C(N)N)ncnc12
Show InChI InChI=1S/C13H18N8O4/c1-2-16-11(24)8-6(22)7(23)12(25-8)21-4-19-5-9(20-13(14)15)17-3-18-10(5)21/h3-4,6-8,12,22-23H,2H2,1H3,(H,16,24)(H4,14,15,17,18,20)/t6-,7+,8-,12+/m0/s1
Affinity DataKi:  628nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59211(Adenosine analog, 18)
Show SMILES CNc1nc(CN)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H18N6O4/c1-14-10-7-11(17-6(2-13)16-10)18(4-15-7)12-9(21)8(20)5(3-19)22-12/h4-5,8-9,12,19-21H,2-3,13H2,1H3,(H,14,16,17)/t5-,8-,9-,12-/m1/s1
Affinity DataKi:  719nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50080390((2R,3R,4S,5R)-2-(6-(2-methyl-benzylamino)-9H-purin...)
Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1
Affinity DataKi:  764nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50208817((2S,3S,4R,5R)-N-ethyl-5-(6-guanidino-9H-purin-9-yl...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N=C(N)N)ncnc12
Show InChI InChI=1S/C13H18N8O4/c1-2-16-11(24)8-6(22)7(23)12(25-8)21-4-19-5-9(20-13(14)15)17-3-18-10(5)21/h3-4,6-8,12,22-23H,2H2,1H3,(H,16,24)(H4,14,15,17,18,20)/t6-,7+,8-,12+/m0/s1
Affinity DataKi:  773nM ΔG°:  -34.9kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A1(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59202(Adenosine analog, 5)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCN)ncnc12
Show InChI InChI=1S/C13H19N7O4/c1-15-12(23)9-7(21)8(22)13(24-9)20-5-19-6-10(16-3-2-14)17-4-18-11(6)20/h4-5,7-9,13,21-22H,2-3,14H2,1H3,(H,15,23)(H,16,17,18)/t7-,8+,9-,13+/m0/s1
Affinity DataKi:  775nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50208817((2S,3S,4R,5R)-N-ethyl-5-(6-guanidino-9H-purin-9-yl...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N=C(N)N)ncnc12
Show InChI InChI=1S/C13H18N8O4/c1-2-16-11(24)8-6(22)7(23)12(25-8)21-4-19-5-9(20-13(14)15)17-3-18-10(5)21/h3-4,6-8,12,22-23H,2H2,1H3,(H,16,24)(H4,14,15,17,18,20)/t6-,7+,8-,12+/m0/s1
Affinity DataKi:  1.14E+3nM ΔG°:  -33.9kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50185934((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydr...)
Show SMILES NNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C10H13N7O4/c11-7-3-8(14-1-13-7)17(2-15-3)10-5(19)4(18)6(21-10)9(20)16-12/h1-2,4-6,10,18-19H,12H2,(H,16,20)(H2,11,13,14)/t4-,5+,6-,10+/m0/s1
Affinity DataKi:  1.18E+3nM ΔG°:  -33.8kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59210(Adenosine analog, 15)
Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCO
Show InChI InChI=1S/C20H24N6O5/c1-11-4-2-3-5-12(11)8-22-17-13-18(24-9-23-17)26(10-25-13)20-15(29)14(28)16(31-20)19(30)21-6-7-27/h2-5,9-10,14-16,20,27-29H,6-8H2,1H3,(H,21,30)(H,22,23,24)/t14-,15+,16-,20+/m0/s1
Affinity DataKi:  1.64E+3nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59206(Adenosine analog, 11)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCO
Show InChI InChI=1S/C12H16N6O5/c13-9-5-10(16-3-15-9)18(4-17-5)12-7(21)6(20)8(23-12)11(22)14-1-2-19/h3-4,6-8,12,19-21H,1-2H2,(H,14,22)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
Affinity DataKi:  2.11E+3nM ΔG°:  -32.4kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50185934((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydr...)
Show SMILES NNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C10H13N7O4/c11-7-3-8(14-1-13-7)17(2-15-3)10-5(19)4(18)6(21-10)9(20)16-12/h1-2,4-6,10,18-19H,12H2,(H,16,20)(H2,11,13,14)/t4-,5+,6-,10+/m0/s1
Affinity DataKi:  2.23E+3nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59208(Adenosine analog, 13)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3C)ncnc12
Show InChI InChI=1S/C20H24N6O4/c1-3-21-19(29)16-14(27)15(28)20(30-16)26-10-25-13-17(23-9-24-18(13)26)22-8-12-7-5-4-6-11(12)2/h4-7,9-10,14-16,20,27-28H,3,8H2,1-2H3,(H,21,29)(H,22,23,24)/t14-,15+,16-,20+/m0/s1
Affinity DataKi:  2.59E+3nM ΔG°:  -31.9kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A3(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59212(Adenosine analog, 19)
Show SMILES CNc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(N)=N
Show InChI InChI=1S/C12H17N7O4/c1-15-9-5-11(18-10(17-9)8(13)14)19(3-16-5)12-7(22)6(21)4(2-20)23-12/h3-4,6-7,12,20-22H,2H2,1H3,(H3,13,14)(H,15,17,18)/t4-,6-,7-,12-/m1/s1
Affinity DataKi:  2.73E+3nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50106539((2S,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy...)
Show SMILES NCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H17N7O4/c13-1-2-15-11(22)8-6(20)7(21)12(23-8)19-4-18-5-9(14)16-3-17-10(5)19/h3-4,6-8,12,20-21H,1-2,13H2,(H,15,22)(H2,14,16,17)/t6-,7+,8-,12+/m0/s1
Affinity DataKi:  3.12E+3nMAssay Description:Binding affinity of ligand at human adenosine receptors expressed in CHO cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59208(Adenosine analog, 13)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3C)ncnc12
Show InChI InChI=1S/C20H24N6O4/c1-3-21-19(29)16-14(27)15(28)20(30-16)26-10-25-13-17(23-9-24-18(13)26)22-8-12-7-5-4-6-11(12)2/h4-7,9-10,14-16,20,27-28H,3,8H2,1-2H3,(H,21,29)(H,22,23,24)/t14-,15+,16-,20+/m0/s1
Affinity DataKi:  3.47E+3nM ΔG°:  -31.2kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM50106539((2S,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy...)
Show SMILES NCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H17N7O4/c13-1-2-15-11(22)8-6(20)7(21)12(23-8)19-4-18-5-9(14)16-3-17-10(5)19/h3-4,6-8,12,20-21H,1-2,13H2,(H,15,22)(H2,14,16,17)/t6-,7+,8-,12+/m0/s1
Affinity DataKi:  3.60E+3nM ΔG°:  -31.1kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59206(Adenosine analog, 11)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCO
Show InChI InChI=1S/C12H16N6O5/c13-9-5-10(16-3-15-9)18(4-17-5)12-7(21)6(20)8(23-12)11(22)14-1-2-19/h3-4,6-8,12,19-21H,1-2H2,(H,14,22)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
Affinity DataKi:  3.87E+3nM ΔG°:  -30.9kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
National Institutes of Health

LigandPNGBDBM59203(Adenosine analog, 8)
Show SMILES NCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H19N7O4/c14-2-1-3-16-12(23)9-7(21)8(22)13(24-9)20-5-19-6-10(15)17-4-18-11(6)20/h4-5,7-9,13,21-22H,1-3,14H2,(H,16,23)(H2,15,17,18)/t7-,8+,9-,13+/m0/s1
Affinity DataKi:  4.14E+3nM ΔG°:  -30.7kJ/molepH: 7.4 T: 2°CAssay Description:Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell. More data for this Ligand-Target Pair
Displayed 1 to 50 (of 135 total ) | Next | Last >>
Jump to: