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Compile Data Set for Download or QSAR

Found 17 hits from AstraZeneca R&D Griffith University   
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


(Rattus norvegicus (rat))
BDBM50053947
PNG
(2-(4-Methylamino-1-phenyl-1H-pyrazolo[3,4-d]pyrimi...)
Show SMILES CCCCC(Sc1nc(NC)c2cnn(-c3ccccc3)c2n1)C(N)=O
Show InChI InChI=1/C18H22N6OS/c1-3-4-10-14(15(19)25)26-18-22-16(20-2)13-11-21-24(17(13)23-18)12-8-6-5-7-9-12/h5-9,11,14H,3-4,10H2,1-2H3,(H2,19,25)(H,20,22,23)
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0.745n/an/an/an/an/an/an/an/a



AstraZeneca R&D Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]-N6-PIA binding from A1 receptor in whole rat brain membranes


Bioorg Med Chem Lett 11: 191-3 (2001)


Article DOI: 10.1016/s0960-894x(00)00620-x
BindingDB Entry DOI: 10.7270/Q23F4NW2
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50096363
PNG
((S)-2-(4-Amino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidi...)
Show SMILES C[C@H](Nc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
Show InChI InChI=1S/C14H15N7O/c1-8(12(16)22)18-14-19-11(15)10-7-17-21(13(10)20-14)9-5-3-2-4-6-9/h2-8H,1H3,(H2,16,22)(H3,15,18,19,20)/t8-/m0/s1
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49n/an/an/an/an/an/an/an/a



AstraZeneca R&D Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]-N6-PIA (Kd, 1 nM) binding from Adenosine A1 receptor in whole rat brain membranes


Bioorg Med Chem Lett 11: 191-3 (2001)


Article DOI: 10.1016/s0960-894x(00)00620-x
BindingDB Entry DOI: 10.7270/Q23F4NW2
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50096364
PNG
(2-(4-Amino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-...)
Show SMILES CC(Nc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
Show InChI InChI=1/C14H15N7O/c1-8(12(16)22)18-14-19-11(15)10-7-17-21(13(10)20-14)9-5-3-2-4-6-9/h2-8H,1H3,(H2,16,22)(H3,15,18,19,20)
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84n/an/an/an/an/an/an/an/a



AstraZeneca R&D Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]-N6-PIA (Kd, 1 nM) binding from Adenosine A1 receptor in whole rat brain membranes


Bioorg Med Chem Lett 11: 191-3 (2001)


Article DOI: 10.1016/s0960-894x(00)00620-x
BindingDB Entry DOI: 10.7270/Q23F4NW2
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50096365
PNG
((R)-2-(4-Amino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidi...)
Show SMILES C[C@@H](Nc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
Show InChI InChI=1S/C14H15N7O/c1-8(12(16)22)18-14-19-11(15)10-7-17-21(13(10)20-14)9-5-3-2-4-6-9/h2-8H,1H3,(H2,16,22)(H3,15,18,19,20)/t8-/m1/s1
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486n/an/an/an/an/an/an/an/a



AstraZeneca R&D Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]-N6-PIA (Kd, 1 nM) binding from Adenosine A1 receptor in whole rat brain membranes


Bioorg Med Chem Lett 11: 191-3 (2001)


Article DOI: 10.1016/s0960-894x(00)00620-x
BindingDB Entry DOI: 10.7270/Q23F4NW2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50096363
PNG
((S)-2-(4-Amino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidi...)
Show SMILES C[C@H](Nc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
Show InChI InChI=1S/C14H15N7O/c1-8(12(16)22)18-14-19-11(15)10-7-17-21(13(10)20-14)9-5-3-2-4-6-9/h2-8H,1H3,(H2,16,22)(H3,15,18,19,20)/t8-/m0/s1
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648n/an/an/an/an/an/an/an/a



AstraZeneca R&D Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS-21,680 (Kd, 14.9 nM) from A2A receptor in rat striatal membranes


Bioorg Med Chem Lett 11: 191-3 (2001)


Article DOI: 10.1016/s0960-894x(00)00620-x
BindingDB Entry DOI: 10.7270/Q23F4NW2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50096364
PNG
(2-(4-Amino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-...)
Show SMILES CC(Nc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
Show InChI InChI=1/C14H15N7O/c1-8(12(16)22)18-14-19-11(15)10-7-17-21(13(10)20-14)9-5-3-2-4-6-9/h2-8H,1H3,(H2,16,22)(H3,15,18,19,20)
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930n/an/an/an/an/an/an/an/a



AstraZeneca R&D Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS-21,680 (Kd, 14.9 nM) from A2A receptor in rat striatal membranes


Bioorg Med Chem Lett 11: 191-3 (2001)


Article DOI: 10.1016/s0960-894x(00)00620-x
BindingDB Entry DOI: 10.7270/Q23F4NW2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50096365
PNG
((R)-2-(4-Amino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidi...)
Show SMILES C[C@@H](Nc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
Show InChI InChI=1S/C14H15N7O/c1-8(12(16)22)18-14-19-11(15)10-7-17-21(13(10)20-14)9-5-3-2-4-6-9/h2-8H,1H3,(H2,16,22)(H3,15,18,19,20)/t8-/m1/s1
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2.12E+3n/an/an/an/an/an/an/an/a



AstraZeneca R&D Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS-21,680 (Kd, 14.9 nM) from A2A receptor in rat striatal membranes


Bioorg Med Chem Lett 11: 191-3 (2001)


Article DOI: 10.1016/s0960-894x(00)00620-x
BindingDB Entry DOI: 10.7270/Q23F4NW2
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50269815
PNG
(25-hydroxy-13(24),15,17-cheilanthatrien-19,25-olid...)
Show SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CCC(=C)[C@H]1\C=C\C1=CC(=O)OC1O
Show InChI InChI=1/C25H36O3/c1-16-7-10-20-24(4,18(16)9-8-17-15-21(26)28-22(17)27)14-11-19-23(2,3)12-6-13-25(19,20)5/h8-9,15,18-20,22,27H,1,6-7,10-14H2,2-5H3/b9-8+/t18-,19+,20+,22?,24+,25+/s2
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n/an/a 4.00E+3n/an/an/an/an/an/a



AstraZeneca R&D Griffith University

Curated by ChEMBL


Assay Description
Inhibition of MSK1 (unknown origin) assessed as [33P] incorporation by scintillation proximity assay


J Nat Prod 64: 300-3 (2001)


Article DOI: 10.1021/np0004597
BindingDB Entry DOI: 10.7270/Q2HT2P3X
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50269820
PNG
(13,16-epoxy-25-hydroxy-17-cheilanthen-19,25-olide ...)
Show SMILES C[C@]12CC[C@H]3[C@@](C)(CC[C@H]4C(C)(C)CCC[C@]34C)[C@@H]1C[C@@H](O2)C1=CC(=O)OC1O
Show InChI InChI=1/C25H38O4/c1-22(2)9-6-10-23(3)17(22)7-11-24(4)18(23)8-12-25(5)19(24)14-16(29-25)15-13-20(26)28-21(15)27/h13,16-19,21,27H,6-12,14H2,1-5H3/t16-,17+,18-,19+,21?,23+,24-,25+/s2
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n/an/a 4.00E+3n/an/an/an/an/an/a



AstraZeneca R&D Griffith University

Curated by ChEMBL


Assay Description
Inhibition of MSK1 (unknown origin) assessed as [33P] incorporation by scintillation proximity assay


J Nat Prod 64: 300-3 (2001)


Article DOI: 10.1021/np0004597
BindingDB Entry DOI: 10.7270/Q2HT2P3X
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50269822
PNG
(16,25-dihydroxy-13(24),17-cheilanthadien-19,25-oli...)
Show SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H](CC(O)C3=CC(=O)OC3O)C(=C)CC[C@H]21
Show InChI InChI=1/C25H38O4/c1-15-7-8-20-24(4,12-9-19-23(2,3)10-6-11-25(19,20)5)17(15)14-18(26)16-13-21(27)29-22(16)28/h13,17-20,22,26,28H,1,6-12,14H2,2-5H3/t17-,18?,19+,20+,22?,24+,25+/s2
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n/an/a 4.00E+3n/an/an/an/an/an/a



AstraZeneca R&D Griffith University

Curated by ChEMBL


Assay Description
Inhibition of MSK1 (unknown origin) assessed as [33P] incorporation by scintillation proximity assay


J Nat Prod 64: 300-3 (2001)


Article DOI: 10.1021/np0004597
BindingDB Entry DOI: 10.7270/Q2HT2P3X
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50269821
PNG
(25-hydroxy-13(24),17-cheilanthadien-16,19-olide | ...)
Show SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H](CC3OC(=O)C=C3CO)C(=C)CC[C@H]21
Show InChI InChI=1/C25H38O3/c1-16-7-8-21-24(4,18(16)14-19-17(15-26)13-22(27)28-19)12-9-20-23(2,3)10-6-11-25(20,21)5/h13,18-21,26H,1,6-12,14-15H2,2-5H3/t18-,19?,20+,21+,24+,25+/s2
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n/an/a 4.00E+3n/an/an/an/an/an/a



AstraZeneca R&D Griffith University

Curated by ChEMBL


Assay Description
Inhibition of MSK1 (unknown origin) assessed as [33P] incorporation by scintillation proximity assay


J Nat Prod 64: 300-3 (2001)


Article DOI: 10.1021/np0004597
BindingDB Entry DOI: 10.7270/Q2HT2P3X
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50269815
PNG
(25-hydroxy-13(24),15,17-cheilanthatrien-19,25-olid...)
Show SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CCC(=C)[C@H]1\C=C\C1=CC(=O)OC1O
Show InChI InChI=1/C25H36O3/c1-16-7-10-20-24(4,18(16)9-8-17-15-21(26)28-22(17)27)14-11-19-23(2,3)12-6-13-25(19,20)5/h8-9,15,18-20,22,27H,1,6-7,10-14H2,2-5H3/b9-8+/t18-,19+,20+,22?,24+,25+/s2
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n/an/a 9.00E+4n/an/an/an/an/an/a



AstraZeneca R&D Griffith University

Curated by ChEMBL


Assay Description
Inhibition of MAPKAPK2 (unknown origin) assessed as [33P] incorporation by scintillation proximity assay


J Nat Prod 64: 300-3 (2001)


Article DOI: 10.1021/np0004597
BindingDB Entry DOI: 10.7270/Q2HT2P3X
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50269820
PNG
(13,16-epoxy-25-hydroxy-17-cheilanthen-19,25-olide ...)
Show SMILES C[C@]12CC[C@H]3[C@@](C)(CC[C@H]4C(C)(C)CCC[C@]34C)[C@@H]1C[C@@H](O2)C1=CC(=O)OC1O
Show InChI InChI=1/C25H38O4/c1-22(2)9-6-10-23(3)17(22)7-11-24(4)18(23)8-12-25(5)19(24)14-16(29-25)15-13-20(26)28-21(15)27/h13,16-19,21,27H,6-12,14H2,1-5H3/t16-,17+,18-,19+,21?,23+,24-,25+/s2
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n/an/a 9.00E+4n/an/an/an/an/an/a



AstraZeneca R&D Griffith University

Curated by ChEMBL


Assay Description
Inhibition of MAPKAPK2 (unknown origin) assessed as [33P] incorporation by scintillation proximity assay


J Nat Prod 64: 300-3 (2001)


Article DOI: 10.1021/np0004597
BindingDB Entry DOI: 10.7270/Q2HT2P3X
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50269822
PNG
(16,25-dihydroxy-13(24),17-cheilanthadien-19,25-oli...)
Show SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H](CC(O)C3=CC(=O)OC3O)C(=C)CC[C@H]21
Show InChI InChI=1/C25H38O4/c1-15-7-8-20-24(4,12-9-19-23(2,3)10-6-11-25(19,20)5)17(15)14-18(26)16-13-21(27)29-22(16)28/h13,17-20,22,26,28H,1,6-12,14H2,2-5H3/t17-,18?,19+,20+,22?,24+,25+/s2
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n/an/a 9.00E+4n/an/an/an/an/an/a



AstraZeneca R&D Griffith University

Curated by ChEMBL


Assay Description
Inhibition of MAPKAPK2 (unknown origin) assessed as [33P] incorporation by scintillation proximity assay


J Nat Prod 64: 300-3 (2001)


Article DOI: 10.1021/np0004597
BindingDB Entry DOI: 10.7270/Q2HT2P3X
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50269821
PNG
(25-hydroxy-13(24),17-cheilanthadien-16,19-olide | ...)
Show SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H](CC3OC(=O)C=C3CO)C(=C)CC[C@H]21
Show InChI InChI=1/C25H38O3/c1-16-7-8-21-24(4,18(16)14-19-17(15-26)13-22(27)28-19)12-9-20-23(2,3)10-6-11-25(20,21)5/h13,18-21,26H,1,6-12,14-15H2,2-5H3/t18-,19?,20+,21+,24+,25+/s2
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n/an/a 9.00E+4n/an/an/an/an/an/a



AstraZeneca R&D Griffith University

Curated by ChEMBL


Assay Description
Inhibition of MAPKAPK2 (unknown origin) assessed as [33P] incorporation by scintillation proximity assay


J Nat Prod 64: 300-3 (2001)


Article DOI: 10.1021/np0004597
BindingDB Entry DOI: 10.7270/Q2HT2P3X
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50260158
PNG
((1S,2E,4R,6E,8S,11S,12S)-11,12-Epoxy-2,6-cembrane-...)
Show SMILES CC(C)[C@@H]1CC[C@]2(C)O[C@H]2CC[C@](C)(O)\C=C\C[C@@](C)(O)\C=C\1
Show InChI InChI=1/C20H34O3/c1-15(2)16-7-12-18(3,21)10-6-11-19(4,22)13-9-17-20(5,23-17)14-8-16/h6-7,11-12,15-17,21-22H,8-10,13-14H2,1-5H3/b11-6+,12-7+/t16-,17-,18+,19+,20-/s2
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n/an/a 3.00E+5n/an/an/an/an/an/a



AstraZeneca R&D Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from rat brain adenosine A1 receptor


J Nat Prod 65: 1147-50 (2002)


Article DOI: 10.1021/np010521f
BindingDB Entry DOI: 10.7270/Q2XW4JKQ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50260159
PNG
((1S,2E,4R,6E,8R,11S,12S)-11,12-Epoxy-2,6-cembrane-...)
Show SMILES CC(C)[C@@H]1CC[C@]2(C)O[C@H]2CC[C@@](C)(O)\C=C\C[C@@](C)(O)\C=C\1
Show InChI InChI=1/C20H34O3/c1-15(2)16-7-12-18(3,21)10-6-11-19(4,22)13-9-17-20(5,23-17)14-8-16/h6-7,11-12,15-17,21-22H,8-10,13-14H2,1-5H3/b11-6+,12-7+/t16-,17-,18+,19-,20-/s2
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n/an/a 3.00E+5n/an/an/an/an/an/a



AstraZeneca R&D Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from rat brain adenosine A1 receptor


J Nat Prod 65: 1147-50 (2002)


Article DOI: 10.1021/np010521f
BindingDB Entry DOI: 10.7270/Q2XW4JKQ
More data for this
Ligand-Target Pair