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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 1270.8
BDBM109206
Wt: 2383.2
BDBM109207
Wt: 1213.8
BDBM109208
Wt: 461.9
BDBM109209
Wt: 518.9
BDBM50277545
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 35 hits in this display   
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))
BDBM109209
PNG
(VX-689)
Show SMILES OC(=O)[C@]1(Cc2cccc(Nc3nccs3)n2)CCC(CC1)Oc1cccc(Cl)c1F
Show InChI InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15?,22-
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0.0155 -62.7 3.88n/an/an/an/an/a30



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
Threefold dilution series of inhibitors in assay buffer were prepared in wells of a microtiter plate (final concentration stating from 2uM), and TAMR...


Chembiochem 15: 443-50 (2014)


Article DOI: 10.1002/cbic.201300613
BindingDB Entry DOI: 10.7270/Q2028Q58
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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0.136 -57.3 34.2n/an/an/an/an/a30



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
Threefold dilution series of inhibitors in assay buffer were prepared in wells of a microtiter plate (final concentration stating from 2uM), and TAMR...


Chembiochem 15: 443-50 (2014)


Article DOI: 10.1002/cbic.201300613
BindingDB Entry DOI: 10.7270/Q2028Q58
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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0.300n/an/an/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells in presence of ATP


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
Aurora A/TPX2 (1-43)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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1.86 -50.7 1.78E+3n/an/an/an/an/a30



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
Threefold dilution series of inhibitors in assay buffer were prepared in wells of a microtiter plate (final concentration stating from 2uM), and TAMR...


Chembiochem 15: 443-50 (2014)


Article DOI: 10.1002/cbic.201300613
BindingDB Entry DOI: 10.7270/Q2028Q58
More data for this
Ligand-Target Pair
Aurora A/TPX2 (1-43)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM109209
PNG
(VX-689)
Show SMILES OC(=O)[C@]1(Cc2cccc(Nc3nccs3)n2)CCC(CC1)Oc1cccc(Cl)c1F
Show InChI InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15?,22-
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2.17 -50.3 2.07E+3n/an/an/an/an/a30



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
Threefold dilution series of inhibitors in assay buffer were prepared in wells of a microtiter plate (final concentration stating from 2uM), and TAMR...


Chembiochem 15: 443-50 (2014)


Article DOI: 10.1002/cbic.201300613
BindingDB Entry DOI: 10.7270/Q2028Q58
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 0.0400n/an/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human Aurora A kinase (122 to 40 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells using biotinylated STK2 su...


J Med Chem 59: 7188-211 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00709
BindingDB Entry DOI: 10.7270/Q2JM2CM5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 0.600n/an/an/an/a7.425



TAIHO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
For in vitro method for measuring the inhibitory activity of the aforementioned compounds on the aurora A kinase activity was carried out referring t...


US Patent US10092556 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 0.600n/an/an/an/a7.425



TAIHO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
For in vitro method for measuring the inhibitory activity of the aforementioned compounds on the aurora A kinase activity was carried out referring t...


US Patent US9346787 (2016)


BindingDB Entry DOI: 10.7270/Q28K77Z2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (human))
BDBM109209
PNG
(VX-689)
Show SMILES OC(=O)[C@]1(Cc2cccc(Nc3nccs3)n2)CCC(CC1)Oc1cccc(Cl)c1F
Show InChI InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15?,22-
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n/an/a 0.600n/an/an/an/an/a30



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
Threefold dilution series of inhibitors in assay buffer were prepared in wells of a microtiter plate (final concentration stating from 2uM). Subseque...


Chembiochem 15: 443-50 (2014)


Article DOI: 10.1002/cbic.201300613
BindingDB Entry DOI: 10.7270/Q2028Q58
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 0.690n/an/an/an/an/a30



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
Threefold dilution series of inhibitors in assay buffer were prepared in wells of a microtiter plate (final concentration stating from 2uM). Subseque...


Chembiochem 15: 443-50 (2014)


Article DOI: 10.1002/cbic.201300613
BindingDB Entry DOI: 10.7270/Q2028Q58
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 1n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells using biotin-GLRRASLG as substrate in presence of [gamma-33P]ATP


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 1n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of aurora A (unknown origin)


J Med Chem 58: 362-75 (2015)


Article DOI: 10.1021/jm501326k
BindingDB Entry DOI: 10.7270/Q2T1559D
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 1n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of aurora A kinase


J Med Chem 52: 2629-51 (2009)

Checked by Author
Article DOI: 10.1021/jm8012129
BindingDB Entry DOI: 10.7270/Q2B85920
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 1n/an/an/an/an/an/a



Xuzhou Medical College

Curated by ChEMBL


Assay Description
Inhibition of aurora A (unknown origin)


Bioorg Med Chem Lett 23: 3523-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.039
BindingDB Entry DOI: 10.7270/Q26111Q1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora B/Incenp


(Homo sapiens (Human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 1.10n/an/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Inhibition of Aurora-B/INCENP (unknown origin) using biotinylated STK2 substrate incubated for 30 mins by HTRF assay


J Med Chem 59: 7188-211 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00709
BindingDB Entry DOI: 10.7270/Q2JM2CM5
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 1.5n/an/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Inhibition of Aurora B kinase in human HeLa Kyoto cells assessed as effect on distribution of phspho-histone H3 ser10 level incubated for 20 hrs


J Med Chem 59: 7188-211 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00709
BindingDB Entry DOI: 10.7270/Q2JM2CM5
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 3.5n/an/an/an/an/a30



University of Sheffield



Assay Description
Inhibition of Aurora A was assessed in duplicated radiometric assay containing 100uM [gamma-32P] ATP and quantified by p81 phosphocellulose assay.


ACS Chem Biol 5: 563-76 (2010)


Article DOI: 10.1021/cb100053q
BindingDB Entry DOI: 10.7270/Q2DZ06N0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 6.70n/an/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase autophosphorylation at Thr288 in human HeLa Kyoto cells incubated for 20 hrs


J Med Chem 59: 7188-211 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00709
BindingDB Entry DOI: 10.7270/Q2JM2CM5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 7n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of aurora kinase A autophosphorylation at T288 in human HCT116 cells by immunofluorescence analysis


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Ephrin type-A receptor 2 (EPHA2)


(Homo sapiens (Human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 48n/an/an/an/an/an/a



Technical University of Munich



Assay Description
Refer to Reaction Biology Corps.


ACS Chem Biol 11: 3400-3411 (2016)


Article DOI: 10.1021/acschembio.6b00709
BindingDB Entry DOI: 10.7270/Q2TD9W5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase B


(Homo sapiens (Human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 90n/an/an/an/a7.4n/a



TAIHO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The in vitro method for measuring the inhibitory activity of the test compound on the aurora B kinase activity was performed in a similar manner as t...


US Patent US9346787 (2016)


BindingDB Entry DOI: 10.7270/Q28K77Z2
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 90n/an/an/an/a7.4n/a



TAIHO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The in vitro method for measuring the inhibitory activity of the test compound on the aurora B kinase activity was performed in a similar manner as t...


US Patent US10092556 (2018)

More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 100n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AURKA (unknown origin)


J Med Chem 56: 6991-7002 (2013)


Article DOI: 10.1021/jm400798j
BindingDB Entry DOI: 10.7270/Q2G44RQC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase B


(Homo sapiens (Human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a>200n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of aurora B (unknown origin)


J Med Chem 58: 362-75 (2015)


Article DOI: 10.1021/jm501326k
BindingDB Entry DOI: 10.7270/Q2T1559D
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 320n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Lck


J Med Chem 52: 2629-51 (2009)

Checked by Author
Article DOI: 10.1021/jm8012129
BindingDB Entry DOI: 10.7270/Q2B85920
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 490n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-1 benzodiazepine binding site (unknown origin)


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of aurora B kinase


J Med Chem 52: 2629-51 (2009)

Checked by Author
Article DOI: 10.1021/jm8012129
BindingDB Entry DOI: 10.7270/Q2B85920
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of aurora kinase B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence analysis


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM109207
PNG
(Compound II: Ac-D-Arg6-D-Lys(PromoFluor 647)-D-Lys...)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCCCC(NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(C)=O)C(=O)NC(CCCCNC(=O)c2ccc(Nc3ncc4CN=C(c5cc(Cl)ccc5-c4n3)c3c(F)cccc3OC)cc2OC)C(N)=O)c2cc(ccc12)S([O-])(=O)=O
Show InChI InChI=1S/C109H155ClFN35O19S2/c1-9-145-82-45-41-66(166(158,159)160)58-71(82)108(4,5)86(145)36-12-11-13-37-87-109(6,72-59-67(167(161,162)163)42-46-83(72)146(87)10-2)47-19-38-88(148)125-48-16-15-28-76(95(152)137-74(92(112)149)27-14-17-49-126-93(150)69-44-40-65(57-85(69)165-8)136-107-134-61-63-60-133-91(89-73(111)26-18-35-84(89)164-7)70-56-64(110)39-43-68(70)90(63)144-107)138-96(153)78(31-22-52-129-103(117)118)140-98(155)80(33-24-54-131-105(121)122)142-100(157)81(34-25-55-132-106(123)124)143-99(156)79(32-23-53-130-104(119)120)141-97(154)77(30-21-51-128-102(115)116)139-94(151)75(135-62(3)147)29-20-50-127-101(113)114/h11-13,18,26,35-37,39-46,56-59,61,74-81H,9-10,14-17,19-25,27-34,38,47-55,60H2,1-8H3,(H38-,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,134,135,136,137,138,139,140,141,142,143,144,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163)/p+5
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n/an/an/a 5.20n/an/an/an/a30



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
A stock solution was prepared containing complex of Aurora A and Compound I (final total concentrations of 6nM and 5nM, respectively). Separately, se...


Chembiochem 15: 443-50 (2014)


Article DOI: 10.1002/cbic.201300613
BindingDB Entry DOI: 10.7270/Q2028Q58
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM109206
PNG
(2-[(1E,3E)-5-[(2E)-3-(3-{[(5R)-5-carbamoyl-5-[(4- ...)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)c2ccc(Nc3ncc4CN=C(c5cc(Cl)ccc5-c4n3)c3c(F)cccc3OC)cc2OC)C(N)=O)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C65H69ClFN9O11S2/c1-8-75-51-29-25-42(88(80,81)82)35-47(51)64(3,4)55(75)20-11-10-12-21-56-65(5,48-36-43(89(83,84)85)26-30-52(48)76(56)9-2)31-16-22-57(77)69-32-14-13-18-50(61(68)78)73-62(79)45-28-24-41(34-54(45)87-7)72-63-71-38-39-37-70-60(58-49(67)17-15-19-53(58)86-6)46-33-40(66)23-27-44(46)59(39)74-63/h10-12,15,17,19-21,23-30,33-36,38,50H,8-9,13-14,16,18,22,31-32,37H2,1-7H3,(H6-,68,69,71,72,73,74,77,78,79,80,81,82,83,84,85)/t50-,65?/m1/s1
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n/an/an/a 0.273n/an/an/an/a30



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
A stock solution was prepared containing complex of Aurora A and Compound I (final total concentrations of 6nM and 5nM, respectively). Separately, se...


Chembiochem 15: 443-50 (2014)


Article DOI: 10.1002/cbic.201300613
BindingDB Entry DOI: 10.7270/Q2028Q58
More data for this
Ligand-Target Pair
Aurora A/TPX2 (1-43)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM109206
PNG
(2-[(1E,3E)-5-[(2E)-3-(3-{[(5R)-5-carbamoyl-5-[(4- ...)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)c2ccc(Nc3ncc4CN=C(c5cc(Cl)ccc5-c4n3)c3c(F)cccc3OC)cc2OC)C(N)=O)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C65H69ClFN9O11S2/c1-8-75-51-29-25-42(88(80,81)82)35-47(51)64(3,4)55(75)20-11-10-12-21-56-65(5,48-36-43(89(83,84)85)26-30-52(48)76(56)9-2)31-16-22-57(77)69-32-14-13-18-50(61(68)78)73-62(79)45-28-24-41(34-54(45)87-7)72-63-71-38-39-37-70-60(58-49(67)17-15-19-53(58)86-6)46-33-40(66)23-27-44(46)59(39)74-63/h10-12,15,17,19-21,23-30,33-36,38,50H,8-9,13-14,16,18,22,31-32,37H2,1-7H3,(H6-,68,69,71,72,73,74,77,78,79,80,81,82,83,84,85)/t50-,65?/m1/s1
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n/an/an/a 0.527n/an/an/an/a30



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
A stock solution was prepared containing complex of Aurora A and Compound I (final total concentrations of 6nM and 5nM, respectively). Separately, se...


Chembiochem 15: 443-50 (2014)


Article DOI: 10.1002/cbic.201300613
BindingDB Entry DOI: 10.7270/Q2028Q58
More data for this
Ligand-Target Pair
Aurora A/TPX2 (1-43)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM109207
PNG
(Compound II: Ac-D-Arg6-D-Lys(PromoFluor 647)-D-Lys...)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCCCC(NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(C)=O)C(=O)NC(CCCCNC(=O)c2ccc(Nc3ncc4CN=C(c5cc(Cl)ccc5-c4n3)c3c(F)cccc3OC)cc2OC)C(N)=O)c2cc(ccc12)S([O-])(=O)=O
Show InChI InChI=1S/C109H155ClFN35O19S2/c1-9-145-82-45-41-66(166(158,159)160)58-71(82)108(4,5)86(145)36-12-11-13-37-87-109(6,72-59-67(167(161,162)163)42-46-83(72)146(87)10-2)47-19-38-88(148)125-48-16-15-28-76(95(152)137-74(92(112)149)27-14-17-49-126-93(150)69-44-40-65(57-85(69)165-8)136-107-134-61-63-60-133-91(89-73(111)26-18-35-84(89)164-7)70-56-64(110)39-43-68(70)90(63)144-107)138-96(153)78(31-22-52-129-103(117)118)140-98(155)80(33-24-54-131-105(121)122)142-100(157)81(34-25-55-132-106(123)124)143-99(156)79(32-23-53-130-104(119)120)141-97(154)77(30-21-51-128-102(115)116)139-94(151)75(135-62(3)147)29-20-50-127-101(113)114/h11-13,18,26,35-37,39-46,56-59,61,74-81H,9-10,14-17,19-25,27-34,38,47-55,60H2,1-8H3,(H38-,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,134,135,136,137,138,139,140,141,142,143,144,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163)/p+5
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n/an/an/a 4.34n/an/an/an/a30



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
A stock solution was prepared containing complex of Aurora A and Compound I (final total concentrations of 6nM and 5nM, respectively). Separately, se...


Chembiochem 15: 443-50 (2014)


Article DOI: 10.1002/cbic.201300613
BindingDB Entry DOI: 10.7270/Q2028Q58
More data for this
Ligand-Target Pair
Aurora A/TPX2 (1-43)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM109208
PNG
(2-[(1E,3E)-5-[(2E)-3-(3-{[(5R)-5-carbamoyl-5-{[4- ...)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CCC(CC2)Oc2cccc(Cl)c2F)C(N)=O)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C60H70ClFN8O10S3/c1-6-69-47-26-24-41(82(74,75)76)36-43(47)58(3,4)50(69)20-9-8-10-21-51-59(5,44-37-42(83(77,78)79)25-27-48(44)70(51)7-2)30-15-23-53(71)64-33-12-11-18-46(55(63)72)67-56(73)60(38-39-16-13-22-52(66-39)68-57-65-34-35-81-57)31-28-40(29-32-60)80-49-19-14-17-45(61)54(49)62/h8-10,13-14,16-17,19-22,24-27,34-37,40,46H,6-7,11-12,15,18,23,28-33,38H2,1-5H3,(H6-,63,64,65,66,67,68,71,72,73,74,75,76,77,78,79)/t40?,46-,59?,60-/m1/s1
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n/an/an/a 0.544n/an/an/an/a30



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
A stock solution was prepared containing complex of Aurora A and Compound I (final total concentrations of 6nM and 5nM, respectively). Separately, se...


Chembiochem 15: 443-50 (2014)


Article DOI: 10.1002/cbic.201300613
BindingDB Entry DOI: 10.7270/Q2028Q58
More data for this
Ligand-Target Pair
Ephrin type-A receptor 2 (EPHA2)


(Homo sapiens (Human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/an/a 187n/an/an/an/an/a



Technical University of Munich



Assay Description
Kinobeads competition assays were performed in 96-well format as previously described using mixed protein lysates of four cancer cell lines (K-562, M...


ACS Chem Biol 11: 3400-3411 (2016)


Article DOI: 10.1021/acschembio.6b00709
BindingDB Entry DOI: 10.7270/Q2TD9W5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (human))
BDBM109208
PNG
(2-[(1E,3E)-5-[(2E)-3-(3-{[(5R)-5-carbamoyl-5-{[4- ...)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CCC(CC2)Oc2cccc(Cl)c2F)C(N)=O)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C60H70ClFN8O10S3/c1-6-69-47-26-24-41(82(74,75)76)36-43(47)58(3,4)50(69)20-9-8-10-21-51-59(5,44-37-42(83(77,78)79)25-27-48(44)70(51)7-2)30-15-23-53(71)64-33-12-11-18-46(55(63)72)67-56(73)60(38-39-16-13-22-52(66-39)68-57-65-34-35-81-57)31-28-40(29-32-60)80-49-19-14-17-45(61)54(49)62/h8-10,13-14,16-17,19-22,24-27,34-37,40,46H,6-7,11-12,15,18,23,28-33,38H2,1-5H3,(H6-,63,64,65,66,67,68,71,72,73,74,75,76,77,78,79)/t40?,46-,59?,60-/m1/s1
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n/an/an/a 0.200n/an/an/an/a30



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
A stock solution was prepared containing complex of Aurora A and Compound I (final total concentrations of 6nM and 5nM, respectively). Separately, se...


Chembiochem 15: 443-50 (2014)


Article DOI: 10.1002/cbic.201300613
BindingDB Entry DOI: 10.7270/Q2028Q58
More data for this
Ligand-Target Pair