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Compile Data Set for Download or QSAR

Found 22 hits of Enz. Inhib. data with enzyme = 'Aurora kinase A' and Substrate = 'to-be-curated'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aurora kinase A


(Homo sapiens (human))
BDBM155565
PNG
(US10092556, Example 1 | US9012475, 1 | US9346787, ...)
Show SMILES Cc1cc(Nc2nc(CC3(CCN(CC3)C(=O)c3cccc(Cl)c3Cl)C(O)=O)ccc2F)n[nH]1
Show InChI InChI=1S/C23H22Cl2FN5O3/c1-13-11-18(30-29-13)28-20-17(26)6-5-14(27-20)12-23(22(33)34)7-9-31(10-8-23)21(32)15-3-2-4-16(24)19(15)25/h2-6,11H,7-10,12H2,1H3,(H,33,34)(H2,27,28,29,30)
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n/an/a 0.400n/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
Aurora kinase A


(Homo sapiens (human))
BDBM155568
PNG
(US10092556, Example 12 | US9012475, 12 | US9346787...)
Show SMILES Cc1cc(Nc2nc(CC3(CCN(CC3)C(=O)c3cccc(Cl)c3F)C(O)=O)ccc2Cl)n[nH]1
Show InChI InChI=1S/C23H22Cl2FN5O3/c1-13-11-18(30-29-13)28-20-17(25)6-5-14(27-20)12-23(22(33)34)7-9-31(10-8-23)21(32)15-3-2-4-16(24)19(15)26/h2-6,11H,7-10,12H2,1H3,(H,33,34)(H2,27,28,29,30)
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n/an/a 0.400n/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
Aurora kinase A


(Homo sapiens (human))
BDBM155569
PNG
(US10092556, Example 13 | US9012475, 13 | US9346787...)
Show SMILES Cc1cc(Nc2nc(CC3(CCN(CC3)C(=O)c3cccc(Cl)c3F)C(O)=O)ccc2F)n[nH]1
Show InChI InChI=1S/C23H22ClF2N5O3/c1-13-11-18(30-29-13)28-20-17(25)6-5-14(27-20)12-23(22(33)34)7-9-31(10-8-23)21(32)15-3-2-4-16(24)19(15)26/h2-6,11H,7-10,12H2,1H3,(H,33,34)(H2,27,28,29,30)
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n/an/a 0.400n/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
Aurora kinase A


(Homo sapiens (human))
BDBM155566
PNG
(US10092556, Example 2 | US9012475, 2 | US9346787, ...)
Show SMILES Cc1cc(Nc2nc(CC3(CCN(CC3)C(=O)c3cccc(c3F)C(F)(F)F)C(O)=O)ccc2F)n[nH]1
Show InChI InChI=1S/C24H22F5N5O3/c1-13-11-18(33-32-13)31-20-17(25)6-5-14(30-20)12-23(22(36)37)7-9-34(10-8-23)21(35)15-3-2-4-16(19(15)26)24(27,28)29/h2-6,11H,7-10,12H2,1H3,(H,36,37)(H2,30,31,32,33)
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n/an/a 0.5n/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
Aurora kinase A


(Homo sapiens (human))
BDBM155574
PNG
(US10092556, Example 24 | US9012475, 24 | US9346787...)
Show SMILES Cc1cc(Nc2nc(CC3(CCN(CC3)C(=O)c3cccc(Cl)c3F)c3ncon3)ccc2F)n[nH]1
Show InChI InChI=1S/C24H22ClF2N7O2/c1-14-11-19(32-31-14)30-21-18(26)6-5-15(29-21)12-24(23-28-13-36-33-23)7-9-34(10-8-24)22(35)16-3-2-4-17(25)20(16)27/h2-6,11,13H,7-10,12H2,1H3,(H2,29,30,31,32)
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n/an/a 0.5n/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
Aurora kinase A


(Homo sapiens (human))
BDBM155567
PNG
(US10092556, Example 11 | US9012475, 11 | US9346787...)
Show SMILES COc1ccc(CC2(CCN(CC2)C(=O)c2cccc(Cl)c2F)C(O)=O)nc1Nc1cc(C)[nH]n1
Show InChI InChI=1S/C24H25ClFN5O4/c1-14-12-19(30-29-14)28-21-18(35-2)7-6-15(27-21)13-24(23(33)34)8-10-31(11-9-24)22(32)16-4-3-5-17(25)20(16)26/h3-7,12H,8-11,13H2,1-2H3,(H,33,34)(H2,27,28,29,30)
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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
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))
BDBM155575
PNG
(US10092556, Example 28 | US9012475, 28 | US9346787...)
Show SMILES Cc1cc(Nc2nc(CC3(CCN(CC3)C(=O)c3cccc(Cl)c3F)c3nnc(C)o3)ccc2F)n[nH]1
Show InChI InChI=1S/C25H24ClF2N7O2/c1-14-12-20(33-31-14)30-22-19(27)7-6-16(29-22)13-25(24-34-32-15(2)37-24)8-10-35(11-9-25)23(36)17-4-3-5-18(26)21(17)28/h3-7,12H,8-11,13H2,1-2H3,(H2,29,30,31,33)
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n/an/a 0.700n/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
Aurora kinase A


(Homo sapiens (human))
BDBM155573
PNG
(US10092556, Example 22 | US9012475, 22 | US9346787...)
Show SMILES Cc1cc(Nc2nc(CC3(CCN(CC3)C(=O)c3cccc(Cl)c3F)c3noc(C)n3)ccc2F)n[nH]1
Show InChI InChI=1S/C25H24ClF2N7O2/c1-14-12-20(33-32-14)31-22-19(27)7-6-16(30-22)13-25(24-29-15(2)37-34-24)8-10-35(11-9-25)23(36)17-4-3-5-18(26)21(17)28/h3-7,12H,8-11,13H2,1-2H3,(H2,30,31,32,33)
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n/an/a 0.700n/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
Aurora kinase A


(Homo sapiens (human))
BDBM155576
PNG
(US10092556, Example 29 | US9012475, 29 | US9346787...)
Show SMILES Cc1cc(Nc2nc(CC3(CCN(CC3)C(=O)c3cccc(Cl)c3F)c3nc(C)no3)ccc2F)n[nH]1
Show InChI InChI=1S/C25H24ClF2N7O2/c1-14-12-20(33-32-14)31-22-19(27)7-6-16(30-22)13-25(24-29-15(2)34-37-24)8-10-35(11-9-25)23(36)17-4-3-5-18(26)21(17)28/h3-7,12H,8-11,13H2,1-2H3,(H2,30,31,32,33)
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n/an/a 0.800n/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
Aurora kinase A


(Homo sapiens (human))
BDBM155571
PNG
(US10092556, Example 17 | US9012475, 17 | US9346787...)
Show SMILES Cc1cc(Nc2nc(CC3(CCN(CC3)C(=O)c3cccc(Cl)c3F)C(=O)NC3CC3)ccc2F)n[nH]1
Show InChI InChI=1S/C26H27ClF2N6O2/c1-15-13-21(34-33-15)32-23-20(28)8-7-17(30-23)14-26(25(37)31-16-5-6-16)9-11-35(12-10-26)24(36)18-3-2-4-19(27)22(18)29/h2-4,7-8,13,16H,5-6,9-12,14H2,1H3,(H,31,37)(H2,30,32,33,34)
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n/an/a 0.900n/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
Aurora kinase A


(Homo sapiens (human))
BDBM155570
PNG
(US10092556, Example 14 | US9012475, 14 | US9346787...)
Show SMILES CNC(=O)C1(Cc2ccc(F)c(Nc3cc(C)[nH]n3)n2)CCN(CC1)C(=O)c1cccc(Cl)c1F
Show InChI InChI=1S/C24H25ClF2N6O2/c1-14-12-19(32-31-14)30-21-18(26)7-6-15(29-21)13-24(23(35)28-2)8-10-33(11-9-24)22(34)16-4-3-5-17(25)20(16)27/h3-7,12H,8-11,13H2,1-2H3,(H,28,35)(H2,29,30,31,32)
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n/an/a 0.900n/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
Aurora kinase A


(Homo sapiens (human))
BDBM155572
PNG
(US10092556, Example 19 | US9012475, 19 | US9346787...)
Show SMILES Cc1cc(Nc2nc(CC3(CCN(CC3)C(=O)c3cccc(Cl)c3F)C(=O)N3CCC3)ccc2F)n[nH]1
Show InChI InChI=1S/C26H27ClF2N6O2/c1-16-14-21(33-32-16)31-23-20(28)7-6-17(30-23)15-26(25(37)35-10-3-11-35)8-12-34(13-9-26)24(36)18-4-2-5-19(27)22(18)29/h2,4-7,14H,3,8-13,15H2,1H3,(H2,30,31,32,33)
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n/an/a 1n/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
Aurora kinase A


(Homo sapiens (human))
BDBM231252
PNG
(US10092556, Comparative Example 6 | US9346787, Com...)
Show SMILES Cc1cc(Nc2nc(CC3(CCN(CC3)C(=O)c3cccc(Cl)c3F)C(O)=O)ccc2C#N)n[nH]1
Show InChI InChI=1S/C24H22ClFN6O3/c1-14-11-19(31-30-14)29-21-15(13-27)5-6-16(28-21)12-24(23(34)35)7-9-32(10-8-24)22(33)17-3-2-4-18(25)20(17)26/h2-6,11H,7-10,12H2,1H3,(H,34,35)(H2,28,29,30,31)
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n/an/a 220n/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
Aurora kinase A


(Homo sapiens (human))
BDBM158154
PNG
(US10081622, Compound 11 | US9029356, 11 | US925508...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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n/an/a 338n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
i. Kinase Buffer (KB) for Aurora-2The kinase buffer was composed of 50 mM HEPES, pH 7.0, 10 mM MnCl2, 1 mM DTT, 3 microM Na3VO4, and 0.2 mg/mL BSA.ii...


US Patent US9616059 (2017)

More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM158154
PNG
(US10081622, Compound 11 | US9029356, 11 | US925508...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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n/an/a 338n/an/an/an/a7.0n/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
The in vitro kinase inhibition assay was conducted in the same way as described for IGF-1R. At variance with IGF-1R, Aurora-2 enzyme does not need pr...


US Patent US10081622 (2018)

More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM158155
PNG
(US10081622, Compound 4 | US9029356, 4 | US9255087,...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
Show InChI InChI=1S/C26H25F2N5O/c1-32-8-10-33(11-9-32)22-5-3-19(4-6-22)26(34)29-25-23-15-17(2-7-24(23)30-31-25)12-18-13-20(27)16-21(28)14-18/h2-7,13-16H,8-12H2,1H3,(H2,29,30,31,34)
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n/an/a 484n/an/an/an/a7.0n/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
The in vitro kinase inhibition assay was conducted in the same way as described for IGF-1R. At variance with IGF-1R, Aurora-2 enzyme does not need pr...


US Patent US10081622 (2018)

More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM158155
PNG
(US10081622, Compound 4 | US9029356, 4 | US9255087,...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
Show InChI InChI=1S/C26H25F2N5O/c1-32-8-10-33(11-9-32)22-5-3-19(4-6-22)26(34)29-25-23-15-17(2-7-24(23)30-31-25)12-18-13-20(27)16-21(28)14-18/h2-7,13-16H,8-12H2,1H3,(H2,29,30,31,34)
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n/an/a 484n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
i. Kinase Buffer (KB) for Aurora-2The kinase buffer was composed of 50 mM HEPES, pH 7.0, 10 mM MnCl2, 1 mM DTT, 3 microM Na3VO4, and 0.2 mg/mL BSA.ii...


US Patent US9616059 (2017)

More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM158156
PNG
(US10081622, Compound 26 | US9029356, 26 | US925508...)
Show SMILES COCCNc1cc(ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)N1CCN(C)CC1
Show InChI InChI=1S/C29H32F2N6O2/c1-36-8-10-37(11-9-36)23-4-5-24(27(18-23)32-7-12-39-2)29(38)33-28-25-16-19(3-6-26(25)34-35-28)13-20-14-21(30)17-22(31)15-20/h3-6,14-18,32H,7-13H2,1-2H3,(H2,33,34,35,38)
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US Patent
n/an/a 568n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
i. Kinase Buffer (KB) for Aurora-2The kinase buffer was composed of 50 mM HEPES, pH 7.0, 10 mM MnCl2, 1 mM DTT, 3 microM Na3VO4, and 0.2 mg/mL BSA.ii...


US Patent US9616059 (2017)

More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM158156
PNG
(US10081622, Compound 26 | US9029356, 26 | US925508...)
Show SMILES COCCNc1cc(ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)N1CCN(C)CC1
Show InChI InChI=1S/C29H32F2N6O2/c1-36-8-10-37(11-9-36)23-4-5-24(27(18-23)32-7-12-39-2)29(38)33-28-25-16-19(3-6-26(25)34-35-28)13-20-14-21(30)17-22(31)15-20/h3-6,14-18,32H,7-13H2,1-2H3,(H2,33,34,35,38)
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n/an/a 568n/an/an/an/a7.0n/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
The in vitro kinase inhibition assay was conducted in the same way as described for IGF-1R. At variance with IGF-1R, Aurora-2 enzyme does not need pr...


US Patent US10081622 (2018)

More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM158157
PNG
(US10081622, Compound 18 | US9029356, 18 | US925508...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCCCC2)c1
Show InChI InChI=1S/C32H36F2N6O/c1-39-11-13-40(14-12-39)26-8-9-27(30(20-26)35-25-5-3-2-4-6-25)32(41)36-31-28-18-21(7-10-29(28)37-38-31)15-22-16-23(33)19-24(34)17-22/h7-10,16-20,25,35H,2-6,11-15H2,1H3,(H2,36,37,38,41)
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n/an/a 3.23E+3n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
i. Kinase Buffer (KB) for Aurora-2The kinase buffer was composed of 50 mM HEPES, pH 7.0, 10 mM MnCl2, 1 mM DTT, 3 microM Na3VO4, and 0.2 mg/mL BSA.ii...


US Patent US9616059 (2017)

More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM158157
PNG
(US10081622, Compound 18 | US9029356, 18 | US925508...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCCCC2)c1
Show InChI InChI=1S/C32H36F2N6O/c1-39-11-13-40(14-12-39)26-8-9-27(30(20-26)35-25-5-3-2-4-6-25)32(41)36-31-28-18-21(7-10-29(28)37-38-31)15-22-16-23(33)19-24(34)17-22/h7-10,16-20,25,35H,2-6,11-15H2,1H3,(H2,36,37,38,41)
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n/an/a 3.23E+3n/an/an/an/a7.0n/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
The in vitro kinase inhibition assay was conducted in the same way as described for IGF-1R. At variance with IGF-1R, Aurora-2 enzyme does not need pr...


US Patent US10081622 (2018)

More data for this
Ligand-Target Pair