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Compile Data Set for Download or QSAR

Found 71 hits of Enz. Inhib. data with enzyme = 'Adenosine receptor A1' and Substrate = 'BDBM10852'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A1


(Homo sapiens (human))
BDBM35806
PNG
(pyrimidine-4-carboxamide, 62)
Show SMILES Cc1cccnc1CNC(=O)c1cc(nc(N)n1)-c1cccc(F)c1
Show InChI InChI=1S/C18H16FN5O/c1-11-4-3-7-21-16(11)10-22-17(25)15-9-14(23-18(20)24-15)12-5-2-6-13(19)8-12/h2-9H,10H2,1H3,(H,22,25)(H2,20,23,24)
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31n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35845
PNG
(pyrimidine-4-carboxamide, 58)
Show SMILES Cc1cccnc1CNC(=O)c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C18H17N5O/c1-12-6-5-9-20-16(12)11-21-17(24)15-10-14(22-18(19)23-15)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,21,24)(H2,19,22,23)
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38n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35790
PNG
(pyrimidine-4-carboxamide, 61)
Show SMILES Nc1nc(cc(n1)-c1cccc(F)c1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C17H14FN5O/c18-12-5-3-4-11(8-12)14-9-15(23-17(19)22-14)16(24)21-10-13-6-1-2-7-20-13/h1-9H,10H2,(H,21,24)(H2,19,22,23)
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38 -9.98n/an/an/an/an/a7.521



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35805
PNG
(pyrimidine-4-carboxamide, 60)
Show SMILES Cc1cccnc1CNC(=O)c1cc(nc(N)n1)-c1ccccc1F
Show InChI InChI=1S/C18H16FN5O/c1-11-5-4-8-21-16(11)10-22-17(25)15-9-14(23-18(20)24-15)12-6-2-3-7-13(12)19/h2-9H,10H2,1H3,(H,22,25)(H2,20,23,24)
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38n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35792
PNG
(pyrimidine-4-carboxamide, 65)
Show SMILES Nc1nc(cc(n1)-c1cccc(Cl)c1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C17H14ClN5O/c18-12-5-3-4-11(8-12)14-9-15(23-17(19)22-14)16(24)21-10-13-6-1-2-7-20-13/h1-9H,10H2,(H,21,24)(H2,19,22,23)
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40 -9.95n/an/an/an/an/a7.521



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35774
PNG
(triazine-4-carboxamide, 6)
Show SMILES Nc1nc(nc(n1)-c1ccco1)C(=O)NCc1ccccc1Cl
Show InChI InChI=1S/C15H12ClN5O2/c16-10-5-2-1-4-9(10)8-18-14(22)13-19-12(20-15(17)21-13)11-6-3-7-23-11/h1-7H,8H2,(H,18,22)(H2,17,19,20,21)
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41 -9.94n/an/an/an/an/a7.521



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35789
PNG
(pyrimidine-4-carboxamide, 59)
Show SMILES Nc1nc(cc(n1)-c1ccccc1F)C(=O)NCc1ccccn1
Show InChI InChI=1S/C17H14FN5O/c18-13-7-2-1-6-12(13)14-9-15(23-17(19)22-14)16(24)21-10-11-5-3-4-8-20-11/h1-9H,10H2,(H,21,24)(H2,19,22,23)
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48 -9.84n/an/an/an/an/a7.521



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35808
PNG
(pyrimidine-4-carboxamide, 66)
Show SMILES Cc1cccnc1CNC(=O)c1cc(nc(N)n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C18H16ClN5O/c1-11-4-3-7-21-16(11)10-22-17(25)15-9-14(23-18(20)24-15)12-5-2-6-13(19)8-12/h2-9H,10H2,1H3,(H,22,25)(H2,20,23,24)
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56n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35831
PNG
(pyrimidine-4-carboxamide, 113)
Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)C(=O)NCc1cc(C)cc(C)n1
Show InChI InChI=1S/C18H19N5O2/c1-10-6-11(2)21-13(7-10)9-20-17(24)15-8-14(22-18(19)23-15)16-5-4-12(3)25-16/h4-8H,9H2,1-3H3,(H,20,24)(H2,19,22,23)
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57n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35788
PNG
(pyrimidine-4-carboxamide, 57)
Show SMILES Nc1nc(cc(n1)-c1ccccc1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C17H15N5O/c18-17-21-14(12-6-2-1-3-7-12)10-15(22-17)16(23)20-11-13-8-4-5-9-19-13/h1-10H,11H2,(H,20,23)(H2,18,21,22)
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66 -9.66n/an/an/an/an/a7.521



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35794
PNG
(pyrimidine-4-carboxamide, 69)
Show SMILES Cc1cccc(c1)-c1cc(nc(N)n1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C18H17N5O/c1-12-5-4-6-13(9-12)15-10-16(23-18(19)22-15)17(24)21-11-14-7-2-3-8-20-14/h2-10H,11H2,1H3,(H,21,24)(H2,19,22,23)
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67 -9.65n/an/an/an/an/a7.521



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35841
PNG
(pyrimidine-4-carboxamide, 123)
Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)C(=O)NCc1csc(C)n1
Show InChI InChI=1S/C15H15N5O2S/c1-8-3-4-13(22-8)11-5-12(20-15(16)19-11)14(21)17-6-10-7-23-9(2)18-10/h3-5,7H,6H2,1-2H3,(H,17,21)(H2,16,19,20)
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72.5n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35844
PNG
(pyrimidine-4-carboxamide, 37)
Show SMILES Cc1cccnc1CNC(=O)c1cc(nc(N)n1)-c1nccs1
Show InChI InChI=1S/C15H14N6OS/c1-9-3-2-4-17-12(9)8-19-13(22)10-7-11(21-15(16)20-10)14-18-5-6-23-14/h2-7H,8H2,1H3,(H,19,22)(H2,16,20,21)
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74n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35830
PNG
(pyrimidine-4-carboxamide, 112)
Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)C(=O)NCc1nc(C)ccc1C
Show InChI InChI=1S/C18H19N5O2/c1-10-4-5-11(2)21-15(10)9-20-17(24)14-8-13(22-18(19)23-14)16-7-6-12(3)25-16/h4-8H,9H2,1-3H3,(H,20,24)(H2,19,22,23)
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77.5n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35811
PNG
(pyrimidine-4-carboxamide, 72)
Show SMILES Cc1ccc(cc1)-c1cc(nc(N)n1)C(=O)NCc1ncccc1C
Show InChI InChI=1S/C19H19N5O/c1-12-5-7-14(8-6-12)15-10-16(24-19(20)23-15)18(25)22-11-17-13(2)4-3-9-21-17/h3-10H,11H2,1-2H3,(H,22,25)(H2,20,23,24)
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83n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35832
PNG
(pyrimidine-4-carboxamide, 114)
Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)C(=O)NCc1ccc(C)c(C)n1
Show InChI InChI=1S/C18H19N5O2/c1-10-4-6-13(21-12(10)3)9-20-17(24)15-8-14(22-18(19)23-15)16-7-5-11(2)25-16/h4-8H,9H2,1-3H3,(H,20,24)(H2,19,22,23)
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89n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35843
PNG
(pyrimidine-4-carboxamide, 28)
Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)C(=O)NCc1ncccc1C
Show InChI InChI=1S/C17H17N5O2/c1-10-4-3-7-19-14(10)9-20-16(23)13-8-12(21-17(18)22-13)15-6-5-11(2)24-15/h3-8H,9H2,1-2H3,(H,20,23)(H2,18,21,22)
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90n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35810
PNG
(pyrimidine-4-carboxamide, 70)
Show SMILES Cc1cccc(c1)-c1cc(nc(N)n1)C(=O)NCc1ncccc1C
Show InChI InChI=1S/C19H19N5O/c1-12-5-3-7-14(9-12)15-10-16(24-19(20)23-15)18(25)22-11-17-13(2)6-4-8-21-17/h3-10H,11H2,1-2H3,(H,22,25)(H2,20,23,24)
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94n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35784
PNG
(pyrimidine-4-carboxamide, 19 | pyrimidine-4-carbox...)
Show SMILES Cc1cccnc1CNC(=O)c1cc(nc(N)n1)-c1ccco1
Show InChI InChI=1S/C16H15N5O2/c1-10-4-2-6-18-13(10)9-19-15(22)12-8-11(20-16(17)21-12)14-5-3-7-23-14/h2-8H,9H2,1H3,(H,19,22)(H2,17,20,21)
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97 -9.43n/an/an/an/an/a7.521



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35784
PNG
(pyrimidine-4-carboxamide, 19 | pyrimidine-4-carbox...)
Show SMILES Cc1cccnc1CNC(=O)c1cc(nc(N)n1)-c1ccco1
Show InChI InChI=1S/C16H15N5O2/c1-10-4-2-6-18-13(10)9-19-15(22)12-8-11(20-16(17)21-12)14-5-3-7-23-14/h2-8H,9H2,1H3,(H,19,22)(H2,17,20,21)
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97n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35776
PNG
(triazine-4-carboxamide, 8)
Show SMILES Cc1cccc(CNC(=O)c2nc(N)nc(n2)-c2ccco2)c1
Show InChI InChI=1S/C16H15N5O2/c1-10-4-2-5-11(8-10)9-18-15(22)14-19-13(20-16(17)21-14)12-6-3-7-23-12/h2-8H,9H2,1H3,(H,18,22)(H2,17,19,20,21)
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103 -9.40n/an/an/an/an/a7.521



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35775
PNG
(triazine-4-carboxamide, 7)
Show SMILES Cc1ccccc1CNC(=O)c1nc(N)nc(n1)-c1ccco1
Show InChI InChI=1S/C16H15N5O2/c1-10-5-2-3-6-11(10)9-18-15(22)14-19-13(20-16(17)21-14)12-7-4-8-23-12/h2-8H,9H2,1H3,(H,18,22)(H2,17,19,20,21)
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105 -9.39n/an/an/an/an/a7.521



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35795
PNG
(pyrimidine-4-carboxamide, 71)
Show SMILES Cc1ccc(cc1)-c1cc(nc(N)n1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C18H17N5O/c1-12-5-7-13(8-6-12)15-10-16(23-18(19)22-15)17(24)21-11-14-4-2-3-9-20-14/h2-10H,11H2,1H3,(H,21,24)(H2,19,22,23)
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118 -9.32n/an/an/an/an/a7.521



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35785
PNG
(pyrimidine-4-carboxamide, 25)
Show SMILES Nc1nc(cc(n1)-c1ccco1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C15H13N5O2/c16-15-19-11(13-5-3-7-22-13)8-12(20-15)14(21)18-9-10-4-1-2-6-17-10/h1-8H,9H2,(H,18,21)(H2,16,19,20)
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122 -9.30n/an/an/an/an/a7.521



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35829
PNG
(pyrimidine-4-carboxamide, 111)
Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)C(=O)NCc1cccc(C)n1
Show InChI InChI=1S/C17H17N5O2/c1-10-4-3-5-12(20-10)9-19-16(23)14-8-13(21-17(18)22-14)15-7-6-11(2)24-15/h3-8H,9H2,1-2H3,(H,19,23)(H2,18,21,22)
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133n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35827
PNG
(pyrimidine-4-carboxamide, 109)
Show SMILES CNc1nc(cc(n1)-c1ccc(C)o1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C17H17N5O2/c1-11-6-7-15(24-11)13-9-14(22-17(18-2)21-13)16(23)20-10-12-5-3-4-8-19-12/h3-9H,10H2,1-2H3,(H,20,23)(H,18,21,22)
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151n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35835
PNG
(pyrimidine-4-carboxamide, 117)
Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)C(=O)NCc1ccc(C)n1C
Show InChI InChI=1S/C17H19N5O2/c1-10-4-6-12(22(10)3)9-19-16(23)14-8-13(20-17(18)21-14)15-7-5-11(2)24-15/h4-8H,9H2,1-3H3,(H,19,23)(H2,18,20,21)
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166n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35833
PNG
(pyrimidine-4-carboxamide, 115)
Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)C(=O)NCc1cccn1C
Show InChI InChI=1S/C16H17N5O2/c1-10-5-6-14(23-10)12-8-13(20-16(17)19-12)15(22)18-9-11-4-3-7-21(11)2/h3-8H,9H2,1-2H3,(H,18,22)(H2,17,19,20)
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172n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35813
PNG
(pyrimidine-4-carboxamide, 76)
Show SMILES COc1cccc(c1)-c1cc(nc(N)n1)C(=O)NCc1ncccc1C
Show InChI InChI=1S/C19H19N5O2/c1-12-5-4-8-21-17(12)11-22-18(25)16-10-15(23-19(20)24-16)13-6-3-7-14(9-13)26-2/h3-10H,11H2,1-2H3,(H,22,25)(H2,20,23,24)
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199n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35777
PNG
(triazine-4-carboxamide, 9)
Show SMILES COc1ccccc1CNC(=O)c1nc(N)nc(n1)-c1ccco1
Show InChI InChI=1S/C16H15N5O3/c1-23-11-6-3-2-5-10(11)9-18-15(22)14-19-13(20-16(17)21-14)12-7-4-8-24-12/h2-8H,9H2,1H3,(H,18,22)(H2,17,19,20,21)
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202 -9.00n/an/an/an/an/a7.521



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35786
PNG
(pyrimidine-4-carboxamide, 27)
Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C16H15N5O2/c1-10-5-6-14(23-10)12-8-13(21-16(17)20-12)15(22)19-9-11-4-2-3-7-18-11/h2-8H,9H2,1H3,(H,19,22)(H2,17,20,21)
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222 -8.95n/an/an/an/an/a7.521



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35778
PNG
(triazine-4-carboxamide, 10)
Show SMILES Nc1nc(nc(n1)-c1ccco1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C14H12N6O2/c15-14-19-11(10-5-3-7-22-10)18-12(20-14)13(21)17-8-9-4-1-2-6-16-9/h1-7H,8H2,(H,17,21)(H2,15,18,19,20)
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223 -8.95n/an/an/an/an/a7.521



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35797
PNG
(pyrimidine-4-carboxamide, 75)
Show SMILES COc1cccc(c1)-c1cc(nc(N)n1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C18H17N5O2/c1-25-14-7-4-5-12(9-14)15-10-16(23-18(19)22-15)17(24)21-11-13-6-2-3-8-20-13/h2-10H,11H2,1H3,(H,21,24)(H2,19,22,23)
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252 -8.87n/an/an/an/an/a7.521



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35839
PNG
(pyrimidine-4-carboxamide, 121)
Show SMILES CC(C)n1ccnc1CNC(=O)c1cc(nc(N)n1)-c1ccc(C)o1
Show InChI InChI=1S/C17H20N6O2/c1-10(2)23-7-6-19-15(23)9-20-16(24)13-8-12(21-17(18)22-13)14-5-4-11(3)25-14/h4-8,10H,9H2,1-3H3,(H,20,24)(H2,18,21,22)
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270n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35834
PNG
(pyrimidine-4-carboxamide, 116)
Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)C(=O)NCc1ccc[nH]1
Show InChI InChI=1S/C15H15N5O2/c1-9-4-5-13(22-9)11-7-12(20-15(16)19-11)14(21)18-8-10-3-2-6-17-10/h2-7,17H,8H2,1H3,(H,18,21)(H2,16,19,20)
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270n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35814
PNG
(pyrimidine-4-carboxamide, 78)
Show SMILES COc1ccc(cc1)-c1cc(nc(N)n1)C(=O)NCc1ncccc1C
Show InChI InChI=1S/C19H19N5O2/c1-12-4-3-9-21-17(12)11-22-18(25)16-10-15(23-19(20)24-16)13-5-7-14(26-2)8-6-13/h3-10H,11H2,1-2H3,(H,22,25)(H2,20,23,24)
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276n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35838
PNG
(pyrimidine-4-carboxamide, 120)
Show SMILES CCCn1ccnc1CNC(=O)c1cc(nc(N)n1)-c1ccc(C)o1
Show InChI InChI=1S/C17H20N6O2/c1-3-7-23-8-6-19-15(23)10-20-16(24)13-9-12(21-17(18)22-13)14-5-4-11(2)25-14/h4-6,8-9H,3,7,10H2,1-2H3,(H,20,24)(H2,18,21,22)
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277n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35840
PNG
(pyrimidine-4-carboxamide, 122)
Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)C(=O)NCc1cc(C)on1
Show InChI InChI=1S/C15H15N5O3/c1-8-3-4-13(22-8)11-6-12(19-15(16)18-11)14(21)17-7-10-5-9(2)23-20-10/h3-6H,7H2,1-2H3,(H,17,21)(H2,16,18,19)
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299n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35820
PNG
(pyrimidine-4-carboxamide, 91)
Show SMILES Cc1ccc(o1)-c1nc(N)nc(C(=O)NCc2ccccn2)c1C
Show InChI InChI=1S/C17H17N5O2/c1-10-6-7-13(24-10)14-11(2)15(22-17(18)21-14)16(23)20-9-12-5-3-4-8-19-12/h3-8H,9H2,1-2H3,(H,20,23)(H2,18,21,22)
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314n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35836
PNG
(pyrimidine-4-carboxamide, 118)
Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)C(=O)NCc1ncc[nH]1
Show InChI InChI=1S/C14H14N6O2/c1-8-2-3-11(22-8)9-6-10(20-14(15)19-9)13(21)18-7-12-16-4-5-17-12/h2-6H,7H2,1H3,(H,16,17)(H,18,21)(H2,15,19,20)
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368n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35837
PNG
(pyrimidine-4-carboxamide, 119)
Show SMILES CCn1ccnc1CNC(=O)c1cc(nc(N)n1)-c1ccc(C)o1
Show InChI InChI=1S/C16H18N6O2/c1-3-22-7-6-18-14(22)9-19-15(23)12-8-11(20-16(17)21-12)13-5-4-10(2)24-13/h4-8H,3,9H2,1-2H3,(H,19,23)(H2,17,20,21)
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385n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35807
PNG
(pyrimidine-4-carboxamide, 64)
Show SMILES Cc1cccnc1CNC(=O)c1cc(nc(N)n1)-c1ccccc1Cl
Show InChI InChI=1S/C18H16ClN5O/c1-11-5-4-8-21-16(11)10-22-17(25)15-9-14(23-18(20)24-15)12-6-2-3-7-13(12)19/h2-9H,10H2,1H3,(H,22,25)(H2,20,23,24)
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394n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35818
PNG
(pyrimidine-4-carboxamide, 86)
Show SMILES Cc1cccnc1CNC(=O)c1cc(nc(N)n1)-c1cccc(c1)C#N
Show InChI InChI=1S/C19H16N6O/c1-12-4-3-7-22-17(12)11-23-18(26)16-9-15(24-19(21)25-16)14-6-2-5-13(8-14)10-20/h2-9H,11H2,1H3,(H,23,26)(H2,21,24,25)
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395n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35791
PNG
(pyrimidine-4-carboxamide, 63)
Show SMILES Nc1nc(cc(n1)-c1ccccc1Cl)C(=O)NCc1ccccn1
Show InChI InChI=1S/C17H14ClN5O/c18-13-7-2-1-6-12(13)14-9-15(23-17(19)22-14)16(24)21-10-11-5-3-4-8-20-11/h1-9H,10H2,(H,21,24)(H2,19,22,23)
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408 -8.59n/an/an/an/an/a7.521



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35779
PNG
(triazine-4-carboxamide, 11)
Show SMILES Nc1nc(nc(n1)-c1ccco1)C(=O)NCc1cccnc1
Show InChI InChI=1S/C14H12N6O2/c15-14-19-11(10-4-2-6-22-10)18-12(20-14)13(21)17-8-9-3-1-5-16-7-9/h1-7H,8H2,(H,17,21)(H2,15,18,19,20)
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409 -8.59n/an/an/an/an/a7.521



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35821
PNG
(pyrimidine-4-carboxamide, 93)
Show SMILES CCc1c(nc(N)nc1-c1ccc(C)o1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C18H19N5O2/c1-3-13-15(14-8-7-11(2)25-14)22-18(19)23-16(13)17(24)21-10-12-6-4-5-9-20-12/h4-9H,3,10H2,1-2H3,(H,21,24)(H2,19,22,23)
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435n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35787
PNG
(pyrimidine-4-carboxamide, 38)
Show SMILES Cc1csc(n1)-c1cc(nc(N)n1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C15H14N6OS/c1-9-8-23-14(19-9)12-6-11(20-15(16)21-12)13(22)18-7-10-4-2-3-5-17-10/h2-6,8H,7H2,1H3,(H,18,22)(H2,16,20,21)
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463 -8.52n/an/an/an/an/a7.521



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35798
PNG
(pyrimidine-4-carboxamide, 77)
Show SMILES COc1ccc(cc1)-c1cc(nc(N)n1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C18H17N5O2/c1-25-14-7-5-12(6-8-14)15-10-16(23-18(19)22-15)17(24)21-11-13-4-2-3-9-20-13/h2-10H,11H2,1H3,(H,21,24)(H2,19,22,23)
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478 -8.50n/an/an/an/an/a7.521



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35823
PNG
(pyrimidine-4-carboxamide, 94)
Show SMILES CCc1c(nc(N)nc1-c1ccc(C)o1)C(=O)NCc1ncccc1C
Show InChI InChI=1S/C19H21N5O2/c1-4-13-16(15-8-7-12(3)26-15)23-19(20)24-17(13)18(25)22-10-14-11(2)6-5-9-21-14/h5-9H,4,10H2,1-3H3,(H,22,25)(H2,20,23,24)
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504n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM35802
PNG
(pyrimidine-4-carboxamide, 85)
Show SMILES Nc1nc(cc(n1)-c1cccc(c1)C#N)C(=O)NCc1ccccn1
Show InChI InChI=1S/C18H14N6O/c19-10-12-4-3-5-13(8-12)15-9-16(24-18(20)23-15)17(25)22-11-14-6-1-2-7-21-14/h1-9H,11H2,(H,22,25)(H2,20,23,24)
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504 -8.47n/an/an/an/an/a7.521



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
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