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Compile Data Set for Download or QSAR

Found 328 hits with Last Name = 'bayliss' and Initial = 'r'   
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 B


(Homo sapiens (Human))
BDBM50443493
PNG
(CHEMBL3087777)
Show SMILES CC(=O)N[C@@H]1CCN(C1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C |r|
Show InChI InChI=1S/C17H20ClN7O/c1-9-12(8-24(3)23-9)16-21-14-15(13(18)6-19-17(14)22-16)25-5-4-11(7-25)20-10(2)26/h6,8,11H,4-5,7H2,1-3H3,(H,20,26)(H,19,21,22)/t11-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318595
PNG
(6-Bromo-7-[4-(5-methyl-isoxazol-3-ylmethyl)-pipera...)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)-c2ccc(CN3CCOCC3)cc2)no1
Show InChI InChI=1S/C26H30BrN7O2/c1-18-14-21(31-36-18)17-32-6-8-34(9-7-32)24-22(27)15-28-26-23(24)29-25(30-26)20-4-2-19(3-5-20)16-33-10-12-35-13-11-33/h2-5,14-15H,6-13,16-17H2,1H3,(H,28,29,30)
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (Human))
BDBM50318610
PNG
(6-Bromo-7-[4-(5-methyl-isoxazol-3-ylmethyl)-pipera...)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)N2CCN(Cn3cccn3)CC2)no1
Show InChI InChI=1S/C23H29BrN10O/c1-17-13-18(29-35-17)15-30-5-9-32(10-6-30)21-19(24)14-25-22-20(21)27-23(28-22)33-11-7-31(8-12-33)16-34-4-2-3-26-34/h2-4,13-14H,5-12,15-16H2,1H3,(H,25,27,28)
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n/an/a 3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318575
PNG
(2-{4-[6-Chloro-2-(4-morpholin-4-ylmethylphenyl)-3H...)
Show SMILES Clc1cnc2nc([nH]c2c1N1CCN(CC(=O)Nc2nccs2)CC1)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C26H29ClN8O2S/c27-20-15-29-25-22(23(20)35-8-6-33(7-9-35)17-21(36)30-26-28-5-14-38-26)31-24(32-25)19-3-1-18(2-4-19)16-34-10-12-37-13-11-34/h1-5,14-15H,6-13,16-17H2,(H,28,30,36)(H,29,31,32)
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n/an/a 3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318601
PNG
(4-((4-(6-Bromo-2-(4-methoxyphenyl)-3H-imidazo[4,5-...)
Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(N3CCN(Cc4cscn4)CC3)c2[nH]1
Show InChI InChI=1S/C21H21BrN6OS/c1-29-16-4-2-14(3-5-16)20-25-18-19(17(22)10-23-21(18)26-20)28-8-6-27(7-9-28)11-15-12-30-13-24-15/h2-5,10,12-13H,6-9,11H2,1H3,(H,23,25,26)
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401448
PNG
(CHEMBL2203764)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Cl)cnc3nc([nH]c23)-c2cn(C)nc2C2CC2)no1
Show InChI InChI=1S/C22H25ClN8O/c1-13-9-15(28-32-13)11-30-5-7-31(8-6-30)20-17(23)10-24-22-19(20)25-21(26-22)16-12-29(2)27-18(16)14-3-4-14/h9-10,12,14H,3-8,11H2,1-2H3,(H,24,25,26)
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50443493
PNG
(CHEMBL3087777)
Show SMILES CC(=O)N[C@@H]1CCN(C1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C |r|
Show InChI InChI=1S/C17H20ClN7O/c1-9-12(8-24(3)23-9)16-21-14-15(13(18)6-19-17(14)22-16)25-5-4-11(7-25)20-10(2)26/h6,8,11H,4-5,7H2,1-3H3,(H,20,26)(H,19,21,22)/t11-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50443508
PNG
(CHEMBL3087781)
Show SMILES CN(C[C@H]1CCCN(C1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C)S(C)(=O)=O |r|
Show InChI InChI=1S/C19H26ClN7O2S/c1-12-14(11-25(2)24-12)18-22-16-17(15(20)8-21-19(16)23-18)27-7-5-6-13(10-27)9-26(3)30(4,28)29/h8,11,13H,5-7,9-10H2,1-4H3,(H,21,22,23)/t13-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50443510
PNG
(CHEMBL3087779)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCC[C@H](CNS(C)(=O)=O)C3)c2[nH]1 |r|
Show InChI InChI=1S/C18H24ClN7O2S/c1-11-13(10-25(2)24-11)17-22-15-16(14(19)8-20-18(15)23-17)26-6-4-5-12(9-26)7-21-29(3,27)28/h8,10,12,21H,4-7,9H2,1-3H3,(H,20,22,23)/t12-/m1/s1
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318588
PNG
(6-Bromo-2-(4-morpholin-4-ylmethyl-phenyl)-7-(4-pyr...)
Show SMILES Brc1cnc2nc([nH]c2c1N1CCN(Cc2cccnc2)CC1)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C27H30BrN7O/c28-23-17-30-27-24(25(23)35-10-8-33(9-11-35)19-21-2-1-7-29-16-21)31-26(32-27)22-5-3-20(4-6-22)18-34-12-14-36-15-13-34/h1-7,16-17H,8-15,18-19H2,(H,30,31,32)
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318590
PNG
(4-(4-(6-Bromo-7-(4-(pyrimidin-5-ylmethyl)piperazin...)
Show SMILES Brc1cnc2nc([nH]c2c1N1CCN(Cc2cncnc2)CC1)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C26H29BrN8O/c27-22-15-30-26-23(24(22)35-7-5-33(6-8-35)17-20-13-28-18-29-14-20)31-25(32-26)21-3-1-19(2-4-21)16-34-9-11-36-12-10-34/h1-4,13-15,18H,5-12,16-17H2,(H,30,31,32)
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318602
PNG
(4-(4-(6-Bromo-7-(4-(thiazol-4-ylmethyl)piperazin-1...)
Show SMILES Brc1cnc2nc([nH]c2c1N1CCN(Cc2cscn2)CC1)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C25H28BrN7OS/c26-21-13-27-25-22(23(21)33-7-5-31(6-8-33)15-20-16-35-17-28-20)29-24(30-25)19-3-1-18(2-4-19)14-32-9-11-34-12-10-32/h1-4,13,16-17H,5-12,14-15H2,(H,27,29,30)
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401447
PNG
(CHEMBL2203767)
Show SMILES CCN1CCN(CC1)c1ccc(cc1)-c1nc2ncc(Cl)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C27H33ClN8O/c1-3-33-8-12-35(13-9-33)22-6-4-20(5-7-22)26-30-24-25(23(28)17-29-27(24)31-26)36-14-10-34(11-15-36)18-21-16-19(2)37-32-21/h4-7,16-17H,3,8-15,18H2,1-2H3,(H,29,30,31)
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401446
PNG
(CHEMBL2207499)
Show SMILES Cc1nonc1CN1CCN(CC1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C
Show InChI InChI=1S/C19H22ClN9O/c1-11-13(9-27(3)24-11)18-22-16-17(14(20)8-21-19(16)23-18)29-6-4-28(5-7-29)10-15-12(2)25-30-26-15/h8-9H,4-7,10H2,1-3H3,(H,21,22,23)
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n/an/a 6n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50443492
PNG
(CHEMBL3087778)
Show SMILES CC(=O)NC[C@@H]1CCN(C1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C |r|
Show InChI InChI=1S/C18H22ClN7O/c1-10-13(9-25(3)24-10)17-22-15-16(14(19)7-21-18(15)23-17)26-5-4-12(8-26)6-20-11(2)27/h7,9,12H,4-6,8H2,1-3H3,(H,20,27)(H,21,22,23)/t12-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401445
PNG
(CHEMBL2203765)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)-c2ccc(cc2)N2CCOCC2)no1
Show InChI InChI=1S/C25H28BrN7O2/c1-17-14-19(30-35-17)16-31-6-8-33(9-7-31)23-21(26)15-27-25-22(23)28-24(29-25)18-2-4-20(5-3-18)32-10-12-34-13-11-32/h2-5,14-15H,6-13,16H2,1H3,(H,27,28,29)
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n/an/a 7n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50443509
PNG
(CHEMBL3087780)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCC[C@@H](CNS(C)(=O)=O)C3)c2[nH]1 |r|
Show InChI InChI=1S/C18H24ClN7O2S/c1-11-13(10-25(2)24-11)17-22-15-16(14(19)8-20-18(15)23-17)26-6-4-5-12(9-26)7-21-29(3,27)28/h8,10,12,21H,4-7,9H2,1-3H3,(H,20,22,23)/t12-/m0/s1
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318589
PNG
(6-Bromo-2-(4-methoxyphenyl)-7-(4-(pyrimidin-5-ylme...)
Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(N3CCN(Cc4cncnc4)CC3)c2[nH]1
Show InChI InChI=1S/C22H22BrN7O/c1-31-17-4-2-16(3-5-17)21-27-19-20(18(23)12-26-22(19)28-21)30-8-6-29(7-9-30)13-15-10-24-14-25-11-15/h2-5,10-12,14H,6-9,13H2,1H3,(H,26,27,28)
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n/an/a 8n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50443510
PNG
(CHEMBL3087779)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCC[C@H](CNS(C)(=O)=O)C3)c2[nH]1 |r|
Show InChI InChI=1S/C18H24ClN7O2S/c1-11-13(10-25(2)24-11)17-22-15-16(14(19)8-20-18(15)23-17)26-6-4-5-12(9-26)7-21-29(3,27)28/h8,10,12,21H,4-7,9H2,1-3H3,(H,20,22,23)/t12-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318587
PNG
(6-Bromo-2-(4-methoxyphenyl)-7-(4-(pyridin-3-ylmeth...)
Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(N3CCN(Cc4cccnc4)CC3)c2[nH]1
Show InChI InChI=1S/C23H23BrN6O/c1-31-18-6-4-17(5-7-18)22-27-20-21(19(24)14-26-23(20)28-22)30-11-9-29(10-12-30)15-16-3-2-8-25-13-16/h2-8,13-14H,9-12,15H2,1H3,(H,26,27,28)
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n/an/a 9n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM28216
PNG
(5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-1,3-benzodia...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C27H27F3N4O3S/c1-16(19-5-3-4-6-20(19)27(28,29)30)36-23-14-24(38-25(23)26(31)35)34-15-32-21-8-7-18(13-22(21)34)37-17-9-11-33(2)12-10-17/h3-8,13-17H,9-12H2,1-2H3,(H2,31,35)/t16-/m1/s1
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n/an/a<9n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of polo-like kinase 1 activity


J Med Chem 54: 1626-39 (2011)


Article DOI: 10.1021/jm1011726
BindingDB Entry DOI: 10.7270/Q2057G7X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50339798
PNG
((+/-)-5-(1H-Benzo[d]imidazol-1-yl)-3-(1-(2-(triflu...)
Show SMILES CC(Oc1cc(sc1C(N)=O)-n1cnc2ccccc12)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C21H16F3N3O2S/c1-12(13-6-2-3-7-14(13)21(22,23)24)29-17-10-18(30-19(17)20(25)28)27-11-26-15-8-4-5-9-16(15)27/h2-12H,1H3,(H2,25,28)
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n/an/a<9n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of polo-like kinase 1 activity


J Med Chem 54: 1626-39 (2011)


Article DOI: 10.1021/jm1011726
BindingDB Entry DOI: 10.7270/Q2057G7X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50339795
PNG
(5-(6-(1-Methylpiperidin-4-yloxy)-1H-benzo[d]imidaz...)
Show SMILES CN1CCC(CC1)Oc1ccc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(s3)C(N)=O)c2c1
Show InChI InChI=1S/C26H25F3N4O3S/c1-32-10-8-17(9-11-32)36-18-6-7-20-21(12-18)33(15-31-20)23-13-22(24(37-23)25(30)34)35-14-16-4-2-3-5-19(16)26(27,28)29/h2-7,12-13,15,17H,8-11,14H2,1H3,(H2,30,34)
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n/an/a<9n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of polo-like kinase 1 activity


J Med Chem 54: 1626-39 (2011)


Article DOI: 10.1021/jm1011726
BindingDB Entry DOI: 10.7270/Q2057G7X
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401444
PNG
(CHEMBL2203766)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(cc1)-c1nc2ncc(Br)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C27H31BrN8O2/c1-18-15-21(32-38-18)17-33-7-9-36(10-8-33)25-23(28)16-29-27-24(25)30-26(31-27)20-3-5-22(6-4-20)35-13-11-34(12-14-35)19(2)37/h3-6,15-16H,7-14,17H2,1-2H3,(H,29,30,31)
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n/an/a 9n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50443508
PNG
(CHEMBL3087781)
Show SMILES CN(C[C@H]1CCCN(C1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C)S(C)(=O)=O |r|
Show InChI InChI=1S/C19H26ClN7O2S/c1-12-14(11-25(2)24-12)18-22-16-17(15(20)8-21-19(16)23-18)27-7-5-6-13(10-27)9-26(3)30(4,28)29/h8,11,13H,5-7,9-10H2,1-4H3,(H,21,22,23)/t13-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50443492
PNG
(CHEMBL3087778)
Show SMILES CC(=O)NC[C@@H]1CCN(C1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C |r|
Show InChI InChI=1S/C18H22ClN7O/c1-10-13(9-25(3)24-10)17-22-15-16(14(19)7-21-18(15)23-17)26-5-4-12(8-26)6-20-11(2)27/h7,9,12H,4-6,8H2,1-3H3,(H,20,27)(H,21,22,23)/t12-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318611
PNG
(3-((4-(2-(4-((1H-Pyrazol-1-yl)methyl)phenyl)-6-chl...)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Cl)cnc3nc([nH]c23)N2CCN(Cn3cccn3)CC2)no1
Show InChI InChI=1S/C23H29ClN10O/c1-17-13-18(29-35-17)15-30-5-9-32(10-6-30)21-19(24)14-25-22-20(21)27-23(28-22)33-11-7-31(8-12-33)16-34-4-2-3-26-34/h2-4,13-14H,5-12,15-16H2,1H3,(H,25,27,28)
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n/an/a 10n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318603
PNG
(3-((4-(6-Bromo-2-(4-(piperazin-1-ylmethyl)phenyl)-...)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)-c2ccc(CN3CCNCC3)cc2)no1
Show InChI InChI=1S/C26H31BrN8O/c1-18-14-21(32-36-18)17-34-10-12-35(13-11-34)24-22(27)15-29-26-23(24)30-25(31-26)20-4-2-19(3-5-20)16-33-8-6-28-7-9-33/h2-5,14-15,28H,6-13,16-17H2,1H3,(H,29,30,31)
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n/an/a 10n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (Human))
BDBM50318597
PNG
(3-((4-(6-Chloro-2-(4-(4-methylpiperazin-1-yl)pheny...)
Show SMILES CN1CCN(CC1)c1nc2ncc(Cl)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C20H27ClN8O/c1-14-11-15(25-30-14)13-27-5-9-28(10-6-27)18-16(21)12-22-19-17(18)23-20(24-19)29-7-3-26(2)4-8-29/h11-12H,3-10,13H2,1-2H3,(H,22,23,24)
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n/an/a 10n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318609
PNG
(3-((4-(6-Bromo-2-(4-(piperazin-1-yl)phenyl)-3H-imi...)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)N2CCNCC2)no1
Show InChI InChI=1S/C19H25BrN8O/c1-13-10-14(25-29-13)12-26-6-8-27(9-7-26)17-15(20)11-22-18-16(17)23-19(24-18)28-4-2-21-3-5-28/h10-11,21H,2-9,12H2,1H3,(H,22,23,24)
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n/an/a 10n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318605
PNG
((4-(6-Bromo-7-(4-((5-methylisoxazol-3-yl)methyl)pi...)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)-c2ccc(CN)cc2)no1
Show InChI InChI=1S/C22H24BrN7O/c1-14-10-17(28-31-14)13-29-6-8-30(9-7-29)20-18(23)12-25-22-19(20)26-21(27-22)16-4-2-15(11-24)3-5-16/h2-5,10,12H,6-9,11,13,24H2,1H3,(H,25,26,27)
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n/an/a 10n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (Human))
BDBM50401443
PNG
(CHEMBL2203770)
Show SMILES CN1CCN(CC1)c1ccc(cc1F)-c1nc2ncc(Cl)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C26H30ClFN8O/c1-17-13-19(32-37-17)16-34-7-11-36(12-8-34)24-20(27)15-29-26-23(24)30-25(31-26)18-3-4-22(21(28)14-18)35-9-5-33(2)6-10-35/h3-4,13-15H,5-12,16H2,1-2H3,(H,29,30,31)
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n/an/a 11n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401442
PNG
(CHEMBL2203768)
Show SMILES COCCN1CCN(CC1)c1ccc(cc1)-c1nc2ncc(Br)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C28H35BrN8O2/c1-20-17-22(33-39-20)19-35-9-13-37(14-10-35)26-24(29)18-30-28-25(26)31-27(32-28)21-3-5-23(6-4-21)36-11-7-34(8-12-36)15-16-38-2/h3-6,17-18H,7-16,19H2,1-2H3,(H,30,31,32)
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n/an/a 12n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318592
PNG
(6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-...)
Show SMILES Clc1ccc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)-c2ccc(CN3CCOCC3)cc2)cc1
Show InChI InChI=1S/C28H30BrClN6O/c29-24-17-31-28-25(26(24)36-11-9-34(10-12-36)18-21-3-7-23(30)8-4-21)32-27(33-28)22-5-1-20(2-6-22)19-35-13-15-37-16-14-35/h1-8,17H,9-16,18-19H2,(H,31,32,33)
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n/an/a 12n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM50401441
PNG
(CHEMBL2207518)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Cl)cnc3nc([nH]c23)-c2cn(C)nc2C)no1
Show InChI InChI=1S/C20H23ClN8O/c1-12-8-14(26-30-12)10-28-4-6-29(7-5-28)18-16(21)9-22-20-17(18)23-19(24-20)15-11-27(3)25-13(15)2/h8-9,11H,4-7,10H2,1-3H3,(H,22,23,24)
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n/an/a 13n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318604
PNG
(1-(4-(6-Bromo-7-(4-((5-methylisoxazol-3-yl)methyl)...)
Show SMILES CN(C)Cc1ccc(cc1)-c1nc2ncc(Br)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C24H28BrN7O/c1-16-12-19(29-33-16)15-31-8-10-32(11-9-31)22-20(25)13-26-24-21(22)27-23(28-24)18-6-4-17(5-7-18)14-30(2)3/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,26,27,28)
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n/an/a 14n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (Human))
BDBM50443499
PNG
(CHEMBL3087823)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(cc3)C(=O)NC3CCC3)c2[nH]1
Show InChI InChI=1S/C22H21ClN6O2/c1-12-16(11-29(2)28-12)20-26-18-19(17(23)10-24-21(18)27-20)31-15-8-6-13(7-9-15)22(30)25-14-4-3-5-14/h6-11,14H,3-5H2,1-2H3,(H,25,30)(H,24,26,27)
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n/an/a 15n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318596
PNG
(3-((4-(6-Bromo-2-(4-(4-methylpiperazin-1-yl)phenyl...)
Show SMILES CN1CCN(CC1)c1nc2ncc(Br)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C20H27BrN8O/c1-14-11-15(25-30-14)13-27-5-9-28(10-6-27)18-16(21)12-22-19-17(18)23-20(24-19)29-7-3-26(2)4-8-29/h11-12H,3-10,13H2,1-2H3,(H,22,23,24)
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n/an/a 15n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401440
PNG
(CHEMBL2207506)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)-c2cncn2C)no1
Show InChI InChI=1S/C19H21BrN8O/c1-12-7-13(25-29-12)10-27-3-5-28(6-4-27)17-14(20)8-22-19-16(17)23-18(24-19)15-9-21-11-26(15)2/h7-9,11H,3-6,10H2,1-2H3,(H,22,23,24)
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n/an/a 15n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM50318572
PNG
(2-{4-[6-Bromo-2-(4-dimethylaminomethylphenyl)-3H-i...)
Show SMILES CN(C)Cc1ccc(cc1)-c1nc2ncc(Br)c(N3CCN(CC(=O)Nc4nccs4)CC3)c2[nH]1
Show InChI InChI=1S/C24H27BrN8OS/c1-31(2)14-16-3-5-17(6-4-16)22-29-20-21(18(25)13-27-23(20)30-22)33-10-8-32(9-11-33)15-19(34)28-24-26-7-12-35-24/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,26,28,34)(H,27,29,30)
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n/an/a 16n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318594
PNG
(6-Bromo-2-(4-methoxyphenyl)-7-[4-(5-methyl-isoxazo...)
Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C22H23BrN6O2/c1-14-11-16(27-31-14)13-28-7-9-29(10-8-28)20-18(23)12-24-22-19(20)25-21(26-22)15-3-5-17(30-2)6-4-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,25,26)
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n/an/a 17n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase B


(Homo sapiens (Human))
BDBM50443509
PNG
(CHEMBL3087780)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCC[C@@H](CNS(C)(=O)=O)C3)c2[nH]1 |r|
Show InChI InChI=1S/C18H24ClN7O2S/c1-11-13(10-25(2)24-11)17-22-15-16(14(19)8-20-18(15)23-17)26-6-4-5-12(9-26)7-21-29(3,27)28/h8,10,12,21H,4-7,9H2,1-3H3,(H,20,22,23)/t12-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM50318596
PNG
(3-((4-(6-Bromo-2-(4-(4-methylpiperazin-1-yl)phenyl...)
Show SMILES CN1CCN(CC1)c1nc2ncc(Br)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C20H27BrN8O/c1-14-11-15(25-30-14)13-27-5-9-28(10-6-27)18-16(21)12-22-19-17(18)23-20(24-19)29-7-3-26(2)4-8-29/h11-12H,3-10,13H2,1-2H3,(H,22,23,24)
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n/an/a 19n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora C expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318608
PNG
(2-(4-(6-Chloro-7-(4-((5-methylisoxazol-3-yl)methyl...)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Cl)cnc3nc([nH]c23)-c2ccc(OCCO)cc2)no1
Show InChI InChI=1S/C23H25ClN6O3/c1-15-12-17(28-33-15)14-29-6-8-30(9-7-29)21-19(24)13-25-23-20(21)26-22(27-23)16-2-4-18(5-3-16)32-11-10-31/h2-5,12-13,31H,6-11,14H2,1H3,(H,25,26,27)
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n/an/a 20n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401439
PNG
(CHEMBL2207504)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4cncnc4)CC3)c2[nH]1
Show InChI InChI=1S/C20H22ClN9/c1-13-15(11-28(2)27-13)19-25-17-18(16(21)9-24-20(17)26-19)30-5-3-29(4-6-30)10-14-7-22-12-23-8-14/h7-9,11-12H,3-6,10H2,1-2H3,(H,24,25,26)
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n/an/a 22n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F |r|
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase B


(Homo sapiens (Human))
BDBM50318596
PNG
(3-((4-(6-Bromo-2-(4-(4-methylpiperazin-1-yl)phenyl...)
Show SMILES CN1CCN(CC1)c1nc2ncc(Br)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C20H27BrN8O/c1-14-11-15(25-30-14)13-27-5-9-28(10-6-27)18-16(21)12-22-19-17(18)23-20(24-19)29-7-3-26(2)4-8-29/h11-12H,3-10,13H2,1-2H3,(H,22,23,24)
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n/an/a 25n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora B expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM28216
PNG
(5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-1,3-benzodia...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C27H27F3N4O3S/c1-16(19-5-3-4-6-20(19)27(28,29)30)36-23-14-24(38-25(23)26(31)35)34-15-32-21-8-7-18(13-22(21)34)37-17-9-11-33(2)12-10-17/h3-8,13-17H,9-12H2,1-2H3,(H2,31,35)/t16-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of NEK2


J Med Chem 54: 1626-39 (2011)


Article DOI: 10.1021/jm1011726
BindingDB Entry DOI: 10.7270/Q2057G7X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM50401438
PNG
(CHEMBL2203775)
Show SMILES CN1CCN(CC1)c1cccc(c1)-c1nc2ncc(Cl)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C26H31ClN8O/c1-18-14-20(31-36-18)17-33-8-12-35(13-9-33)24-22(27)16-28-26-23(24)29-25(30-26)19-4-3-5-21(15-19)34-10-6-32(2)7-11-34/h3-5,14-16H,6-13,17H2,1-2H3,(H,28,29,30)
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n/an/a 26n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401437
PNG
(CHEMBL2207505)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4cnccn4)CC3)c2[nH]1
Show InChI InChI=1S/C20H22ClN9/c1-13-15(12-28(2)27-13)19-25-17-18(16(21)10-24-20(17)26-19)30-7-5-29(6-8-30)11-14-9-22-3-4-23-14/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,24,25,26)
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n/an/a 27n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
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