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Compile Data Set for Download or QSAR

Found 362 hits with Last Name = 'pauptit' and Initial = 'ra'   
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
Aurora kinase A


(Homo sapiens (Human))
BDBM12407
PNG
(3-chloro-N-[5-({6-methoxy-7-[3-(morpholin-4-yl)pro...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C27H28ClN7O4/c1-37-23-13-21-22(14-24(23)39-9-3-6-35-7-10-38-11-8-35)31-17-32-25(21)33-20-15-29-27(30-16-20)34-26(36)18-4-2-5-19(28)12-18/h2,4-5,12-17H,3,6-11H2,1H3,(H,31,32,33)(H,29,30,34,36)
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n/an/a<0.100n/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora A purified from Sf9 cells, was incubated at room temperature with substrate, and test compounds in the...


Bioorg Med Chem Lett 16: 1320-23 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.053
BindingDB Entry DOI: 10.7270/Q2WH2N7M
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM12408
PNG
(3-chloro-4-fluoro-N-[5-({6-methoxy-7-[3-(morpholin...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4ccc(F)c(Cl)c4)nc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C27H27ClFN7O4/c1-38-23-12-19-22(13-24(23)40-8-2-5-36-6-9-39-10-7-36)32-16-33-25(19)34-18-14-30-27(31-15-18)35-26(37)17-3-4-21(29)20(28)11-17/h3-4,11-16H,2,5-10H2,1H3,(H,32,33,34)(H,30,31,35,37)
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n/an/a 0.150n/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora A purified from Sf9 cells, was incubated at room temperature with substrate, and test compounds in the...


Bioorg Med Chem Lett 16: 1320-23 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.053
BindingDB Entry DOI: 10.7270/Q2WH2N7M
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50263028
PNG
(4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimi...)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc(C)n2C(C)C)cc1
Show InChI InChI=1S/C20H26N6O3S/c1-14(2)26-15(3)22-13-19(26)18-9-10-21-20(25-18)24-16-5-7-17(8-6-16)30(27,28)23-11-12-29-4/h5-10,13-14,23H,11-12H2,1-4H3,(H,21,24,25)
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7657
PNG
(4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)a...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3ccccn23)cc1
Show InChI InChI=1S/C17H14N6O2S/c18-26(24,25)13-6-4-12(5-7-13)21-17-19-9-8-14(22-17)15-11-20-16-3-1-2-10-23(15)16/h1-11H,(H2,18,24,25)(H,19,21,22)
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK2/CycE


(Homo sapiens (Human))
BDBM7675
PNG
(Imidazo[1,2-b]pyridazine deriv. 2e | N-[3-(dimethy...)
Show SMILES CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1
Show InChI InChI=1S/C21H24N8O2S/c1-28(2)14-4-12-25-32(30,31)17-8-6-16(7-9-17)26-21-22-13-10-18(27-21)19-15-23-20-5-3-11-24-29(19)20/h3,5-11,13,15,25H,4,12,14H2,1-2H3,(H,22,26,27)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7672
PNG
(4-[(4-{imidazo[1,2-a]pyridazin-3-yl}pyrimidin-2-yl...)
Show SMILES CNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1
Show InChI InChI=1S/C17H15N7O2S/c1-18-27(25,26)13-6-4-12(5-7-13)22-17-19-10-8-14(23-17)15-11-20-16-3-2-9-21-24(15)16/h2-11,18H,1H3,(H,19,22,23)
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n/an/a<3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50025068
PNG
(CHEMBL484555)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc(C)n2C2CCCC2)cc1
Show InChI InChI=1S/C22H28N6O3S/c1-16-24-15-21(28(16)18-5-3-4-6-18)20-11-12-23-22(27-20)26-17-7-9-19(10-8-17)32(29,30)25-13-14-31-2/h7-12,15,18,25H,3-6,13-14H2,1-2H3,(H,23,26,27)
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n/an/a<3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50025069
PNG
(CHEMBL485425)
Show SMILES CNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc(C)n2C)cc1
Show InChI InChI=1S/C16H18N6O2S/c1-11-19-10-15(22(11)3)14-8-9-18-16(21-14)20-12-4-6-13(7-5-12)25(23,24)17-2/h4-10,17H,1-3H3,(H,18,20,21)
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n/an/a<3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM12405
PNG
(CHEMBL381724 | N-[5-({6-methoxy-7-[3-(morpholin-4-...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C27H29N7O4/c1-36-23-14-21-22(15-24(23)38-11-5-8-34-9-12-37-13-10-34)30-18-31-25(21)32-20-16-28-27(29-17-20)33-26(35)19-6-3-2-4-7-19/h2-4,6-7,14-18H,5,8-13H2,1H3,(H,30,31,32)(H,28,29,33,35)
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n/an/a 3n/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora A purified from Sf9 cells, was incubated at room temperature with substrate, and test compounds in the...


Bioorg Med Chem Lett 16: 1320-23 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.053
BindingDB Entry DOI: 10.7270/Q2WH2N7M
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7679
PNG
(Imidazo[1,2-b]pyridazine deriv. 4b | N-(2-methoxye...)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2c(C)nc3cccnn23)cc1
Show InChI InChI=1S/C20H21N7O3S/c1-14-19(27-18(24-14)4-3-10-22-27)17-9-11-21-20(26-17)25-15-5-7-16(8-6-15)31(28,29)23-12-13-30-2/h3-11,23H,12-13H2,1-2H3,(H,21,25,26)
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n/an/a 3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7673
PNG
(4-[(4-{imidazo[1,2-a]pyridazin-3-yl}pyrimidin-2-yl...)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1
Show InChI InChI=1S/C19H19N7O3S/c1-29-12-11-23-30(27,28)15-6-4-14(5-7-15)24-19-20-10-8-16(25-19)17-13-21-18-3-2-9-22-26(17)18/h2-10,13,23H,11-12H2,1H3,(H,20,24,25)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7647
PNG
(4-[(4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidi...)
Show SMILES Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C18H16N6O2S/c1-12-17(24-11-3-2-4-16(24)21-12)15-9-10-20-18(23-15)22-13-5-7-14(8-6-13)27(19,25)26/h2-11H,1H3,(H2,19,25,26)(H,20,22,23)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 13: 3021-6 (2003)


Article DOI: 10.1016/S0960-894X(03)00638-3
BindingDB Entry DOI: 10.7270/Q2610XJ5
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7667
PNG
(4-[(4-{6-bromoimidazo[1,2-a]pyridin-3-yl}pyrimidin...)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3ccc(Br)cn23)cc1
Show InChI InChI=1S/C20H19BrN6O3S/c1-30-11-10-24-31(28,29)16-5-3-15(4-6-16)25-20-22-9-8-17(26-20)18-12-23-19-7-2-14(21)13-27(18)19/h2-9,12-13,24H,10-11H2,1H3,(H,22,25,26)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7668
PNG
(4-[(4-{6-cyanoimidazo[1,2-a]pyridin-3-yl}pyrimidin...)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3ccc(cn23)C#N)cc1
Show InChI InChI=1S/C21H19N7O3S/c1-31-11-10-25-32(29,30)17-5-3-16(4-6-17)26-21-23-9-8-18(27-21)19-13-24-20-7-2-15(12-22)14-28(19)20/h2-9,13-14,25H,10-11H2,1H3,(H,23,26,27)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7669
PNG
(4-({4-[6-(ethylsulfanyl)imidazo[1,2-a]pyridin-3-yl...)
Show SMILES CCSc1ccc2ncc(-c3ccnc(Nc4ccc(cc4)S(=O)(=O)NCCOC)n3)n2c1
Show InChI InChI=1S/C22H24N6O3S2/c1-3-32-17-6-9-21-24-14-20(28(21)15-17)19-10-11-23-22(27-19)26-16-4-7-18(8-5-16)33(29,30)25-12-13-31-2/h4-11,14-15,25H,3,12-13H2,1-2H3,(H,23,26,27)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7671
PNG
(4-[(4-{imidazo[1,2-a]pyridazin-3-yl}pyrimidin-2-yl...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1
Show InChI InChI=1S/C16H13N7O2S/c17-26(24,25)12-5-3-11(4-6-12)21-16-18-9-7-13(22-16)14-10-19-15-2-1-8-20-23(14)15/h1-10H,(H2,17,24,25)(H,18,21,22)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7672
PNG
(4-[(4-{imidazo[1,2-a]pyridazin-3-yl}pyrimidin-2-yl...)
Show SMILES CNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1
Show InChI InChI=1S/C17H15N7O2S/c1-18-27(25,26)13-6-4-12(5-7-13)22-17-19-10-8-14(23-17)15-11-20-16-3-2-9-21-24(15)16/h2-11,18H,1H3,(H,19,22,23)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50274698
PNG
(4-(4-(1-ethyl-2-methyl-1H-imidazol-5-yl)pyrimidin-...)
Show SMILES CCn1c(C)ncc1-c1ccnc(Nc2ccc(cc2)S(=O)(=O)NCCOC)n1
Show InChI InChI=1S/C19H24N6O3S/c1-4-25-14(2)21-13-18(25)17-9-10-20-19(24-17)23-15-5-7-16(8-6-15)29(26,27)22-11-12-28-3/h5-10,13,22H,4,11-12H2,1-3H3,(H,20,23,24)
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50384389
PNG
(CHEMBL2031461)
Show SMILES CN1CCN(CC1)c1ccc2ncn(-c3cc(ccc3C)C(=O)Nc3ccon3)c(=O)c2c1
Show InChI InChI=1S/C24H24N6O3/c1-16-3-4-17(23(31)26-22-7-12-33-27-22)13-21(16)30-15-25-20-6-5-18(14-19(20)24(30)32)29-10-8-28(2)9-11-29/h3-7,12-15H,8-11H2,1-2H3,(H,26,27,31)
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n/an/a 4.68n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human wh...


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK2/CycE


(Homo sapiens (Human))
BDBM7649
PNG
(2,4-bisanilinopyrimidine deriv. 9 | 4-({4-[(2-fluo...)
Show SMILES Cc1ccc(F)c(Nc2ccnc(Nc3ccc(cc3)S(N)(=O)=O)n2)c1
Show InChI InChI=1S/C17H16FN5O2S/c1-11-2-7-14(18)15(10-11)22-16-8-9-20-17(23-16)21-12-3-5-13(6-4-12)26(19,24)25/h2-10H,1H3,(H2,19,24,25)(H2,20,21,22,23)
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n/an/a 6n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 13: 3021-6 (2003)


Article DOI: 10.1016/S0960-894X(03)00638-3
BindingDB Entry DOI: 10.7270/Q2610XJ5
More data for this
Ligand-Target Pair
G1/S-specific cyclin-E1


(Homo sapiens (Human))
BDBM50246253
PNG
(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(me...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)S(C)(=O)=O)n1
Show InChI InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Cyclin E/CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50246253
PNG
(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(me...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)S(C)(=O)=O)n1
Show InChI InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50274662
PNG
(4-(4-(1,2-dimethyl-1H-imidazol-5-yl)pyrimidin-2-yl...)
Show SMILES CC(C)OCCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc(C)n2C)cc1
Show InChI InChI=1S/C21H28N6O3S/c1-15(2)30-13-5-11-24-31(28,29)18-8-6-17(7-9-18)25-21-22-12-10-19(26-21)20-14-23-16(3)27(20)4/h6-10,12,14-15,24H,5,11,13H2,1-4H3,(H,22,25,26)
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50384389
PNG
(CHEMBL2031461)
Show SMILES CN1CCN(CC1)c1ccc2ncn(-c3cc(ccc3C)C(=O)Nc3ccon3)c(=O)c2c1
Show InChI InChI=1S/C24H24N6O3/c1-16-3-4-17(23(31)26-22-7-12-33-27-22)13-21(16)30-15-25-20-6-5-18(14-19(20)24(30)32)29-10-8-28(2)9-11-29/h3-7,12-15H,8-11H2,1-2H3,(H,26,27,31)
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n/an/a 6.61n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50384389
PNG
(CHEMBL2031461)
Show SMILES CN1CCN(CC1)c1ccc2ncn(-c3cc(ccc3C)C(=O)Nc3ccon3)c(=O)c2c1
Show InChI InChI=1S/C24H24N6O3/c1-16-3-4-17(23(31)26-22-7-12-33-27-22)13-21(16)30-15-25-20-6-5-18(14-19(20)24(30)32)29-10-8-28(2)9-11-29/h3-7,12-15H,8-11H2,1-2H3,(H,26,27,31)
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n/an/a 6.70n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50274625
PNG
(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(pr...)
Show SMILES CCCS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc(C)n2C(C)C)cc1
Show InChI InChI=1S/C20H25N5O2S/c1-5-12-28(26,27)17-8-6-16(7-9-17)23-20-21-11-10-18(24-20)19-13-22-15(4)25(19)14(2)3/h6-11,13-14H,5,12H2,1-4H3,(H,21,23,24)
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7674
PNG
(CHEMBL484571 | Imidazo[1,2-b]pyridazine deriv. 2d ...)
Show SMILES CN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1
Show InChI InChI=1S/C20H22N8O2S/c1-27(2)13-12-24-31(29,30)16-7-5-15(6-8-16)25-20-21-11-9-17(26-20)18-14-22-19-4-3-10-23-28(18)19/h3-11,14,24H,12-13H2,1-2H3,(H,21,25,26)
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50274661
PNG
(4-(4-(1,2-dimethyl-1H-imidazol-5-yl)pyrimidin-2-yl...)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc(C)n2C)cc1
Show InChI InChI=1S/C18H22N6O3S/c1-13-20-12-17(24(13)2)16-8-9-19-18(23-16)22-14-4-6-15(7-5-14)28(25,26)21-10-11-27-3/h4-9,12,21H,10-11H2,1-3H3,(H,19,22,23)
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7674
PNG
(CHEMBL484571 | Imidazo[1,2-b]pyridazine deriv. 2d ...)
Show SMILES CN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1
Show InChI InChI=1S/C20H22N8O2S/c1-27(2)13-12-24-31(29,30)16-7-5-15(6-8-16)25-20-21-11-9-17(26-20)18-14-22-19-4-3-10-23-28(18)19/h3-11,14,24H,12-13H2,1-2H3,(H,21,25,26)
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n/an/a 8n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50384364
PNG
(CHEMBL2031462)
Show SMILES CN1CCN(CC1)c1ccc2ncn(-c3cc(ccc3C)C(=O)Nc3ccno3)c(=O)c2c1
Show InChI InChI=1S/C24H24N6O3/c1-16-3-4-17(23(31)27-22-7-8-26-33-22)13-21(16)30-15-25-20-6-5-18(14-19(20)24(30)32)29-11-9-28(2)10-12-29/h3-8,13-15H,9-12H2,1-2H3,(H,27,31)
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n/an/a 8.13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human wh...


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50384385
PNG
(CHEMBL2031238)
Show SMILES CN1CCN(CC1)c1ccc2ncn(-c3cc(NC(=O)c4ccoc4)ccc3C)c(=O)c2c1
Show InChI InChI=1S/C25H25N5O3/c1-17-3-4-19(27-24(31)18-7-12-33-15-18)13-23(17)30-16-26-22-6-5-20(14-21(22)25(30)32)29-10-8-28(2)9-11-29/h3-7,12-16H,8-11H2,1-2H3,(H,27,31)
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n/an/a 8.91n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50384385
PNG
(CHEMBL2031238)
Show SMILES CN1CCN(CC1)c1ccc2ncn(-c3cc(NC(=O)c4ccoc4)ccc3C)c(=O)c2c1
Show InChI InChI=1S/C25H25N5O3/c1-17-3-4-19(27-24(31)18-7-12-33-15-18)13-23(17)30-16-26-22-6-5-20(14-21(22)25(30)32)29-10-8-28(2)9-11-29/h3-7,12-16H,8-11H2,1-2H3,(H,27,31)
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50384382
PNG
(CHEMBL2031227)
Show SMILES CN1CCN(CC1)c1ccc2ncn(-c3cc(NC(=O)c4ccc(cc4)C#N)ccc3C)c(=O)c2c1
Show InChI InChI=1S/C28H26N6O2/c1-19-3-8-22(31-27(35)21-6-4-20(17-29)5-7-21)15-26(19)34-18-30-25-10-9-23(16-24(25)28(34)36)33-13-11-32(2)12-14-33/h3-10,15-16,18H,11-14H2,1-2H3,(H,31,35)
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM7628
PNG
(2,4-bis anilino pyrimidine deriv. 24 | 5-bromo-2-N...)
Show SMILES CN(C)CC(O)COc1ccc(Nc2ncc(Br)c(n2)N(CCCC(F)(F)F)c2ccccc2)cc1
Show InChI InChI=1/C25H29BrF3N5O2/c1-33(2)16-20(35)17-36-21-11-9-18(10-12-21)31-24-30-15-22(26)23(32-24)34(14-6-13-25(27,28)29)19-7-4-3-5-8-19/h3-5,7-12,15,20,35H,6,13-14,16-17H2,1-2H3,(H,30,31,32)
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 13: 2961-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00203-8
BindingDB Entry DOI: 10.7270/Q29S1P8K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50384364
PNG
(CHEMBL2031462)
Show SMILES CN1CCN(CC1)c1ccc2ncn(-c3cc(ccc3C)C(=O)Nc3ccno3)c(=O)c2c1
Show InChI InChI=1S/C24H24N6O3/c1-16-3-4-17(23(31)27-22-7-8-26-33-22)13-21(16)30-15-25-20-6-5-18(14-19(20)24(30)32)29-11-9-28(2)10-12-29/h3-8,13-15H,9-12H2,1-2H3,(H,27,31)
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n/an/a 11n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50384389
PNG
(CHEMBL2031461)
Show SMILES CN1CCN(CC1)c1ccc2ncn(-c3cc(ccc3C)C(=O)Nc3ccon3)c(=O)c2c1
Show InChI InChI=1S/C24H24N6O3/c1-16-3-4-17(23(31)26-22-7-12-33-27-22)13-21(16)30-15-25-20-6-5-18(14-19(20)24(30)32)29-10-8-28(2)9-11-29/h3-7,12-15H,8-11H2,1-2H3,(H,26,27,31)
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n/an/a 11n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50274626
PNG
(4-(4-(1,2-dimethyl-1H-imidazol-5-yl)pyrimidin-2-yl...)
Show SMILES Cc1ncc(-c2ccnc(Nc3ccc(cc3)S(N)(=O)=O)n2)n1C
Show InChI InChI=1S/C15H16N6O2S/c1-10-18-9-14(21(10)2)13-7-8-17-15(20-13)19-11-3-5-12(6-4-11)24(16,22)23/h3-9H,1-2H3,(H2,16,22,23)(H,17,19,20)
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n/an/a 11n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50384389
PNG
(CHEMBL2031461)
Show SMILES CN1CCN(CC1)c1ccc2ncn(-c3cc(ccc3C)C(=O)Nc3ccon3)c(=O)c2c1
Show InChI InChI=1S/C24H24N6O3/c1-16-3-4-17(23(31)26-22-7-12-33-27-22)13-21(16)30-15-25-20-6-5-18(14-19(20)24(30)32)29-10-8-28(2)9-11-29/h3-7,12-15H,8-11H2,1-2H3,(H,26,27,31)
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n/an/a 11.2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50384364
PNG
(CHEMBL2031462)
Show SMILES CN1CCN(CC1)c1ccc2ncn(-c3cc(ccc3C)C(=O)Nc3ccno3)c(=O)c2c1
Show InChI InChI=1S/C24H24N6O3/c1-16-3-4-17(23(31)27-22-7-8-26-33-22)13-21(16)30-15-25-20-6-5-18(14-19(20)24(30)32)29-11-9-28(2)10-12-29/h3-8,13-15H,9-12H2,1-2H3,(H,27,31)
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n/an/a 11.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7659
PNG
(4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)a...)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3ccccn23)cc1
Show InChI InChI=1S/C20H20N6O3S/c1-29-13-11-23-30(27,28)16-7-5-15(6-8-16)24-20-21-10-9-17(25-20)18-14-22-19-4-2-3-12-26(18)19/h2-10,12,14,23H,11,13H2,1H3,(H,21,24,25)
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n/an/a<12n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50274806
PNG
(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-((t...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)S(=O)(=O)CC2CCCO2)n1
Show InChI InChI=1/C22H27N5O3S/c1-15(2)27-16(3)24-13-21(27)20-10-11-23-22(26-20)25-17-6-8-19(9-7-17)31(28,29)14-18-5-4-12-30-18/h6-11,13,15,18H,4-5,12,14H2,1-3H3,(H,23,25,26)
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50384365
PNG
(CHEMBL2031229)
Show SMILES CN1CCN(CC1)c1ccc2ncn(-c3cc(NC(=O)c4ccccc4F)ccc3C)c(=O)c2c1
Show InChI InChI=1S/C27H26FN5O2/c1-18-7-8-19(30-26(34)21-5-3-4-6-23(21)28)15-25(18)33-17-29-24-10-9-20(16-22(24)27(33)35)32-13-11-31(2)12-14-32/h3-10,15-17H,11-14H2,1-2H3,(H,30,34)
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n/an/a 14n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50274805
PNG
(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(2-...)
Show SMILES COCCS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc(C)n2C(C)C)cc1
Show InChI InChI=1S/C20H25N5O3S/c1-14(2)25-15(3)22-13-19(25)18-9-10-21-20(24-18)23-16-5-7-17(8-6-16)29(26,27)12-11-28-4/h5-10,13-14H,11-12H2,1-4H3,(H,21,23,24)
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n/an/a 14n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50384365
PNG
(CHEMBL2031229)
Show SMILES CN1CCN(CC1)c1ccc2ncn(-c3cc(NC(=O)c4ccccc4F)ccc3C)c(=O)c2c1
Show InChI InChI=1S/C27H26FN5O2/c1-18-7-8-19(30-26(34)21-5-3-4-6-23(21)28)15-25(18)33-17-29-24-10-9-20(16-22(24)27(33)35)32-13-11-31(2)12-14-32/h3-10,15-17H,11-14H2,1-2H3,(H,30,34)
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n/an/a 14.1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50274699
PNG
(4-(4-(1-isobutyl-2-methyl-1H-imidazol-5-yl)pyrimid...)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc(C)n2CC(C)C)cc1
Show InChI InChI=1S/C21H28N6O3S/c1-15(2)14-27-16(3)23-13-20(27)19-9-10-22-21(26-19)25-17-5-7-18(8-6-17)31(28,29)24-11-12-30-4/h5-10,13,15,24H,11-12,14H2,1-4H3,(H,22,25,26)
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n/an/a 15n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50384378
PNG
(CHEMBL2031222)
Show SMILES CN1CCN(CC1)c1ccc2ncn(-c3cc(NC(=O)c4ccccc4)ccc3C)c(=O)c2c1
Show InChI InChI=1S/C27H27N5O2/c1-19-8-9-21(29-26(33)20-6-4-3-5-7-20)16-25(19)32-18-28-24-11-10-22(17-23(24)27(32)34)31-14-12-30(2)13-15-31/h3-11,16-18H,12-15H2,1-2H3,(H,29,33)
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n/an/a 15n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50384378
PNG
(CHEMBL2031222)
Show SMILES CN1CCN(CC1)c1ccc2ncn(-c3cc(NC(=O)c4ccccc4)ccc3C)c(=O)c2c1
Show InChI InChI=1S/C27H27N5O2/c1-19-8-9-21(29-26(33)20-6-4-3-5-7-20)16-25(19)32-18-28-24-11-10-22(17-23(24)27(32)34)31-14-12-30(2)13-15-31/h3-11,16-18H,12-15H2,1-2H3,(H,29,33)
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n/an/a 15.1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50153846
PNG
(4-methyl-1-[3-(1,4-oxazinan-4-yl)phenylcarboxamido...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)N2CCOCC2)cc1NC(=O)c1ccc(OCc2cscn2)cc1
Show InChI InChI=1S/C29H28N4O4S/c1-20-5-8-23(31-29(35)22-3-2-4-25(15-22)33-11-13-36-14-12-33)16-27(20)32-28(34)21-6-9-26(10-7-21)37-17-24-18-38-19-30-24/h2-10,15-16,18-19H,11-14,17H2,1H3,(H,31,35)(H,32,34)
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n/an/a 15.8n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50384367
PNG
(CHEMBL2031465)
Show SMILES CN1CCN(CC1)c1ccc2ncn(-c3cc(ccc3C)C(=O)NC3CC3)c(=O)c2c1
Show InChI InChI=1S/C24H27N5O2/c1-16-3-4-17(23(30)26-18-5-6-18)13-22(16)29-15-25-21-8-7-19(14-20(21)24(29)31)28-11-9-27(2)10-12-28/h3-4,7-8,13-15,18H,5-6,9-12H2,1-2H3,(H,26,30)
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n/an/a 15.8n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50384385
PNG
(CHEMBL2031238)
Show SMILES CN1CCN(CC1)c1ccc2ncn(-c3cc(NC(=O)c4ccoc4)ccc3C)c(=O)c2c1
Show InChI InChI=1S/C25H25N5O3/c1-17-3-4-19(27-24(31)18-7-12-33-15-18)13-23(17)30-16-26-22-6-5-20(14-21(22)25(30)32)29-10-8-28(2)9-11-29/h3-7,12-16H,8-11H2,1-2H3,(H,27,31)
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n/an/a 15.8n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human wh...


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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