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PubMed code 20833547

Compile data set for download or QSAR
Found 19 hits of Enzyme Inhibition Constant Data   
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))
BDBM50328434
PNG
(3-bromo-N-(4-morpholinophenyl)-6-(pyridin-3-yl)imi...)
Show SMILES Brc1cnc2c(Nc3ccc(cc3)N3CCOCC3)nc(cn12)-c1cccnc1
Show InChI InChI=1S/C21H19BrN6O/c22-19-13-24-21-20(26-18(14-28(19)21)15-2-1-7-23-12-15)25-16-3-5-17(6-4-16)27-8-10-29-11-9-27/h1-7,12-14H,8-11H2,(H,25,26)
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n/an/a 152n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human aurora A


Bioorg Med Chem Lett 20: 5988-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.091
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50328436
PNG
(3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-yl...)
Show SMILES Clc1cnc2c(Nc3ccc(cc3)N3CCOCC3)nc(cn12)-c1cccnc1
Show InChI InChI=1S/C21H19ClN6O/c22-19-13-24-21-20(26-18(14-28(19)21)15-2-1-7-23-12-15)25-16-3-5-17(6-4-16)27-8-10-29-11-9-27/h1-7,12-14H,8-11H2,(H,25,26)
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n/an/a 190n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human aurora A


Bioorg Med Chem Lett 20: 5988-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.091
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM50328433
PNG
(3-methyl-N-(4-morpholinophenyl)-6-(pyridin-3-yl)im...)
Show SMILES Cc1cnc2c(Nc3ccc(cc3)N3CCOCC3)nc(cn12)-c1cccnc1
Show InChI InChI=1S/C22H22N6O/c1-16-13-24-22-21(26-20(15-28(16)22)17-3-2-8-23-14-17)25-18-4-6-19(7-5-18)27-9-11-29-12-10-27/h2-8,13-15H,9-12H2,1H3,(H,25,26)
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n/an/a 208n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human aurora A


Bioorg Med Chem Lett 20: 5988-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.091
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM50328436
PNG
(3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-yl...)
Show SMILES Clc1cnc2c(Nc3ccc(cc3)N3CCOCC3)nc(cn12)-c1cccnc1
Show InChI InChI=1S/C21H19ClN6O/c22-19-13-24-21-20(26-18(14-28(19)21)15-2-1-7-23-12-15)25-16-3-5-17(6-4-16)27-8-10-29-11-9-27/h1-7,12-14H,8-11H2,(H,25,26)
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n/an/a 1.95E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human aurora C


Bioorg Med Chem Lett 20: 5988-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.091
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50328421
PNG
(CHEMBL1257211 | N-(4-morpholinophenyl)-6-(pyridin-...)
Show SMILES C1CN(CCO1)c1ccc(Nc2nc(cn3ccnc23)-c2cccnc2)cc1
Show InChI InChI=1S/C21H20N6O/c1-2-16(14-22-7-1)19-15-27-9-8-23-21(27)20(25-19)24-17-3-5-18(6-4-17)26-10-12-28-13-11-26/h1-9,14-15H,10-13H2,(H,24,25)
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n/an/a 2.12E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human aurora A


Bioorg Med Chem Lett 20: 5988-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.091
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50328424
PNG
(CHEMBL1257333 | N-(4-(6-(pyridin-3-yl)imidazo[1,2-...)
Show SMILES CC(=O)Nc1ccc(Nc2nc(cn3ccnc23)-c2cccnc2)cc1
Show InChI InChI=1S/C19H16N6O/c1-13(26)22-15-4-6-16(7-5-15)23-18-19-21-9-10-25(19)12-17(24-18)14-3-2-8-20-11-14/h2-12H,1H3,(H,22,26)(H,23,24)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human aurora A


Bioorg Med Chem Lett 20: 5988-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.091
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50328422
PNG
(CHEMBL1257331 | N-(4-methoxyphenyl)-6-(pyridin-3-y...)
Show SMILES COc1ccc(Nc2nc(cn3ccnc23)-c2cccnc2)cc1
Show InChI InChI=1S/C18H15N5O/c1-24-15-6-4-14(5-7-15)21-17-18-20-9-10-23(18)12-16(22-17)13-3-2-8-19-11-13/h2-12H,1H3,(H,21,22)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human aurora A


Bioorg Med Chem Lett 20: 5988-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.091
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50328425
PNG
(CHEMBL1257445 | N-(4-(6-(pyridin-3-yl)imidazo[1,2-...)
Show SMILES O=C(Nc1ccc(Nc2nc(cn3ccnc23)-c2cccnc2)cc1)c1ccccc1
Show InChI InChI=1S/C24H18N6O/c31-24(17-5-2-1-3-6-17)28-20-10-8-19(9-11-20)27-22-23-26-13-14-30(23)16-21(29-22)18-7-4-12-25-15-18/h1-16H,(H,27,29)(H,28,31)
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n/an/a 3.75E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human aurora A


Bioorg Med Chem Lett 20: 5988-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.091
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50328435
PNG
(CHEMBL1258604 | N-(4-morpholinophenyl)-3,6-di(pyri...)
Show SMILES C1CN(CCO1)c1ccc(Nc2nc(cn3c(cnc23)-c2cccnc2)-c2cccnc2)cc1
Show InChI InChI=1S/C26H23N7O/c1-3-19(15-27-9-1)23-18-33-24(20-4-2-10-28-16-20)17-29-26(33)25(31-23)30-21-5-7-22(8-6-21)32-11-13-34-14-12-32/h1-10,15-18H,11-14H2,(H,30,31)
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n/an/a 4.20E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human aurora A


Bioorg Med Chem Lett 20: 5988-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.091
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50328432
PNG
(CHEMBL1258379 | N-(3-(8-(4-methoxyphenylamino)imid...)
Show SMILES COc1ccc(Nc2nc(cn3ccnc23)-c2cccc(NS(=O)(=O)c3cccnc3)c2)cc1
Show InChI InChI=1S/C24H20N6O3S/c1-33-20-9-7-18(8-10-20)27-23-24-26-12-13-30(24)16-22(28-23)17-4-2-5-19(14-17)29-34(31,32)21-6-3-11-25-15-21/h2-16,29H,1H3,(H,27,28)
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n/an/a 4.50E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human aurora A


Bioorg Med Chem Lett 20: 5988-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.091
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50328427
PNG
(6-(3-aminophenyl)-N-(4-methoxyphenyl)imidazo[1,2-a...)
Show SMILES COc1ccc(Nc2nc(cn3ccnc23)-c2cccc(N)c2)cc1
Show InChI InChI=1S/C19H17N5O/c1-25-16-7-5-15(6-8-16)22-18-19-21-9-10-24(19)12-17(23-18)13-3-2-4-14(20)11-13/h2-12H,20H2,1H3,(H,22,23)
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n/an/a 5.48E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human aurora A


Bioorg Med Chem Lett 20: 5988-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.091
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50328423
PNG
(CHEMBL1257332 | N-(4-chlorophenyl)-6-(pyridin-3-yl...)
Show SMILES Clc1ccc(Nc2nc(cn3ccnc23)-c2cccnc2)cc1
Show InChI InChI=1S/C17H12ClN5/c18-13-3-5-14(6-4-13)21-16-17-20-8-9-23(17)11-15(22-16)12-2-1-7-19-10-12/h1-11H,(H,21,22)
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n/an/a 5.50E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human aurora A


Bioorg Med Chem Lett 20: 5988-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.091
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50328420
PNG
(CHEMBL1257210 | N-phenyl-6-(pyridin-3-yl)imidazo[1...)
Show SMILES N(c1ccccc1)c1nc(cn2ccnc12)-c1cccnc1
Show InChI InChI=1S/C17H13N5/c1-2-6-14(7-3-1)20-16-17-19-9-10-22(17)12-15(21-16)13-5-4-8-18-11-13/h1-12H,(H,20,21)
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n/an/a 6.70E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human aurora A


Bioorg Med Chem Lett 20: 5988-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.091
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50328431
PNG
(4-methoxy-N-(3-(8-(4-methoxyphenylamino)imidazo[1,...)
Show SMILES COc1ccc(Nc2nc(cn3ccnc23)-c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)cc1
Show InChI InChI=1S/C26H23N5O4S/c1-34-21-8-6-19(7-9-21)28-25-26-27-14-15-31(26)17-24(29-25)18-4-3-5-20(16-18)30-36(32,33)23-12-10-22(35-2)11-13-23/h3-17,30H,1-2H3,(H,28,29)
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n/an/a 6.70E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human aurora A


Bioorg Med Chem Lett 20: 5988-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.091
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50328429
PNG
(1-(3-(8-(4-methoxyphenylamino)imidazo[1,2-a]pyrazi...)
Show SMILES COc1ccc(Nc2nc(cn3ccnc23)-c2cccc(NC(=O)Nc3ccccc3)c2)cc1
Show InChI InChI=1S/C26H22N6O2/c1-34-22-12-10-20(11-13-22)28-24-25-27-14-15-32(25)17-23(31-24)18-6-5-9-21(16-18)30-26(33)29-19-7-3-2-4-8-19/h2-17H,1H3,(H,28,31)(H2,29,30,33)
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n/an/a 7.20E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human aurora A


Bioorg Med Chem Lett 20: 5988-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.091
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50328428
PNG
(2-methoxy-N-(3-(8-(4-methoxyphenylamino)imidazo[1,...)
Show SMILES COCC(=O)Nc1cccc(c1)-c1cn2ccnc2c(Nc2ccc(OC)cc2)n1
Show InChI InChI=1S/C22H21N5O3/c1-29-14-20(28)24-17-5-3-4-15(12-17)19-13-27-11-10-23-22(27)21(26-19)25-16-6-8-18(30-2)9-7-16/h3-13H,14H2,1-2H3,(H,24,28)(H,25,26)
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n/an/a 7.31E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human aurora A


Bioorg Med Chem Lett 20: 5988-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.091
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50328430
PNG
(1-(4-methoxyphenyl)-3-(3-(8-(4-methoxyphenylamino)...)
Show SMILES COc1ccc(NC(=O)Nc2cccc(c2)-c2cn3ccnc3c(Nc3ccc(OC)cc3)n2)cc1
Show InChI InChI=1S/C27H24N6O3/c1-35-22-10-6-19(7-11-22)29-25-26-28-14-15-33(26)17-24(32-25)18-4-3-5-21(16-18)31-27(34)30-20-8-12-23(36-2)13-9-20/h3-17H,1-2H3,(H,29,32)(H2,30,31,34)
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n/an/a 7.90E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human aurora A


Bioorg Med Chem Lett 20: 5988-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.091
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50328426
PNG
(CHEMBL1257923 | N-(4-methoxyphenyl)-6-(1-methyl-1H...)
Show SMILES COc1ccc(Nc2nc(cn3ccnc23)-c2ccn(C)n2)cc1
Show InChI InChI=1S/C17H16N6O/c1-22-9-7-14(21-22)15-11-23-10-8-18-17(23)16(20-15)19-12-3-5-13(24-2)6-4-12/h3-11H,1-2H3,(H,19,20)
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n/an/a 9.70E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human aurora A


Bioorg Med Chem Lett 20: 5988-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.091
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50328437
PNG
(CHEMBL1230687 | N-(3-(3-chloro-8-(4-morpholinophen...)
Show SMILES CS(=O)(=O)NCc1cccc(c1)-c1cn2c(Cl)cnc2c(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C24H25ClN6O3S/c1-35(32,33)27-14-17-3-2-4-18(13-17)21-16-31-22(25)15-26-24(31)23(29-21)28-19-5-7-20(8-6-19)30-9-11-34-12-10-30/h2-8,13,15-16,27H,9-12,14H2,1H3,(H,28,29)
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n/an/a 1.05E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human aurora B


Bioorg Med Chem Lett 20: 5988-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.091
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%