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PubMed code 20573509

Compile data set for download or QSAR
Found 23 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))
BDBM50343939
PNG
((S)-2-(6-hydroxy-6-methylheptan-2-ylamino)-4-methy...)
Show SMILES C[C@@H](CCCC(C)(C)O)Nc1nc(Nc2cc(C)n[nH]2)cc(C)c1C#N
Show InChI InChI=1S/C19H28N6O/c1-12-9-16(22-17-10-14(3)24-25-17)23-18(15(12)11-20)21-13(2)7-6-8-19(4,5)26/h9-10,13,26H,6-8H2,1-5H3,(H3,21,22,23,24,25)/t13-/m0/s1
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0.590n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of aurora A


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.600n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of aurora A


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (human))
BDBM50343938
PNG
(CHEMBL1778662 | rac-2-(6-hydroxy-6-methylheptan-2-...)
Show SMILES CC(CCCC(C)(C)O)Nc1nc(Nc2cc(C)n[nH]2)cc(C)c1C#N
Show InChI InChI=1S/C19H28N6O/c1-12-9-16(22-17-10-14(3)24-25-17)23-18(15(12)11-20)21-13(2)7-6-8-19(4,5)26/h9-10,13,26H,6-8H2,1-5H3,(H3,21,22,23,24,25)
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1.20n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of aurora A


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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2n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of aurora A


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (human))
BDBM50343947
PNG
(2-(6-hydroxy-6-methylheptylamino)-4-methyl-6-(5-me...)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCCCCC(C)(C)O)n2)[nH]n1
Show InChI InChI=1S/C19H28N6O/c1-13-10-16(22-17-11-14(2)24-25-17)23-18(15(13)12-20)21-9-7-5-6-8-19(3,4)26/h10-11,26H,5-9H2,1-4H3,(H3,21,22,23,24,25)
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2.30n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of aurora A


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50343941
PNG
(2-(hexylthio)-4-methyl-6-(5-methyl-1H-pyrazol-3-yl...)
Show SMILES CCCCCCSc1nc(Nc2cc(C)n[nH]2)cc(C)c1C#N
Show InChI InChI=1S/C17H23N5S/c1-4-5-6-7-8-23-17-14(11-18)12(2)9-15(20-17)19-16-10-13(3)21-22-16/h9-10H,4-8H2,1-3H3,(H2,19,20,21,22)
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3.80n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of aurora A


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50343945
PNG
(2-(6-hydroxyhexylamino)-4-methyl-6-(5-methyl-1H-py...)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCCCCCO)n2)[nH]n1
Show InChI InChI=1S/C17H24N6O/c1-12-9-15(20-16-10-13(2)22-23-16)21-17(14(12)11-18)19-7-5-3-4-6-8-24/h9-10,24H,3-8H2,1-2H3,(H3,19,20,21,22,23)
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4.5n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of aurora A


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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4.60n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of aurora C


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50343937
PNG
(CHEMBL1780257 | N-(4-(3-cyano-4-methyl-6-(5-methyl...)
Show SMILES CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(C)c2C#N)cc1
Show InChI InChI=1S/C19H18N6OS/c1-11-8-17(22-18-9-12(2)24-25-18)23-19(16(11)10-20)27-15-6-4-14(5-7-15)21-13(3)26/h4-9H,1-3H3,(H,21,26)(H2,22,23,24,25)
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5.30n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of aurora A


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50343942
PNG
(2-(6-hydroxyhexylthio)-4-methyl-6-(5-methyl-1H-pyr...)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(SCCCCCCO)n2)[nH]n1
Show InChI InChI=1S/C17H23N5OS/c1-12-9-15(19-16-10-13(2)21-22-16)20-17(14(12)11-18)24-8-6-4-3-5-7-23/h9-10,23H,3-8H2,1-2H3,(H2,19,20,21,22)
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8.5n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of aurora A


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50343946
PNG
(2-(6-hydroxy-6-methylheptylthio)-4-methyl-6-(5-met...)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(SCCCCCC(C)(C)O)n2)[nH]n1
Show InChI InChI=1S/C19H27N5OS/c1-13-10-16(21-17-11-14(2)23-24-17)22-18(15(13)12-20)26-9-7-5-6-8-19(3,4)25/h10-11,25H,5-9H2,1-4H3,(H2,21,22,23,24)
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9.70n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of aurora A


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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18n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of aurora B


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (human))
BDBM50343944
PNG
(2-(2-hydroxyethylamino)-4-methyl-6-(5-methyl-1H-py...)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCO)n2)[nH]n1
Show InChI InChI=1S/C13H16N6O/c1-8-5-11(16-12-6-9(2)18-19-12)17-13(10(8)7-14)15-3-4-20/h5-6,20H,3-4H2,1-2H3,(H3,15,16,17,18,19)
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20n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of aurora A


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))
BDBM50343938
PNG
(CHEMBL1778662 | rac-2-(6-hydroxy-6-methylheptan-2-...)
Show SMILES CC(CCCC(C)(C)O)Nc1nc(Nc2cc(C)n[nH]2)cc(C)c1C#N
Show InChI InChI=1S/C19H28N6O/c1-12-9-16(22-17-10-14(3)24-25-17)23-18(15(12)11-20)21-13(2)7-6-8-19(4,5)26/h9-10,13,26H,6-8H2,1-5H3,(H3,21,22,23,24,25)
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24n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of Yes


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50343938
PNG
(CHEMBL1778662 | rac-2-(6-hydroxy-6-methylheptan-2-...)
Show SMILES CC(CCCC(C)(C)O)Nc1nc(Nc2cc(C)n[nH]2)cc(C)c1C#N
Show InChI InChI=1S/C19H28N6O/c1-12-9-16(22-17-10-14(3)24-25-17)23-18(15(12)11-20)21-13(2)7-6-8-19(4,5)26/h9-10,13,26H,6-8H2,1-5H3,(H3,21,22,23,24,25)
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26n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of c-SRC


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50343938
PNG
(CHEMBL1778662 | rac-2-(6-hydroxy-6-methylheptan-2-...)
Show SMILES CC(CCCC(C)(C)O)Nc1nc(Nc2cc(C)n[nH]2)cc(C)c1C#N
Show InChI InChI=1S/C19H28N6O/c1-12-9-16(22-17-10-14(3)24-25-17)23-18(15(12)11-20)21-13(2)7-6-8-19(4,5)26/h9-10,13,26H,6-8H2,1-5H3,(H3,21,22,23,24,25)
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28n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of Fyn


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50343943
PNG
(2-(6-aminohexylthio)-4-methyl-6-(5-methyl-1H-pyraz...)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(SCCCCCCN)n2)[nH]n1
Show InChI InChI=1S/C17H24N6S/c1-12-9-15(20-16-10-13(2)22-23-16)21-17(14(12)11-19)24-8-6-4-3-5-7-18/h9-10H,3-8,18H2,1-2H3,(H2,20,21,22,23)
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28n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of aurora A


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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30n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of Flt3


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50343940
PNG
((R)-2-(6-hydroxy-6-methylheptan-2-ylamino)-4-methy...)
Show SMILES C[C@H](CCCC(C)(C)O)Nc1nc(Nc2cc(C)n[nH]2)cc(C)c1C#N
Show InChI InChI=1S/C19H28N6O/c1-12-9-16(22-17-10-14(3)24-25-17)23-18(15(12)11-20)21-13(2)7-6-8-19(4,5)26/h9-10,13,26H,6-8H2,1-5H3,(H3,21,22,23,24,25)/t13-/m1/s1
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66n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of aurora A


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50343938
PNG
(CHEMBL1778662 | rac-2-(6-hydroxy-6-methylheptan-2-...)
Show SMILES CC(CCCC(C)(C)O)Nc1nc(Nc2cc(C)n[nH]2)cc(C)c1C#N
Show InChI InChI=1S/C19H28N6O/c1-12-9-16(22-17-10-14(3)24-25-17)23-18(15(12)11-20)21-13(2)7-6-8-19(4,5)26/h9-10,13,26H,6-8H2,1-5H3,(H3,21,22,23,24,25)
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101n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of aurora B


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50343936
PNG
(CHEMBL1780256 | N-(4-(3-cyano-6-(5-methyl-1H-pyraz...)
Show SMILES CC(C)C(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(-c3ccccc3)c2C#N)cc1
Show InChI InChI=1S/C26H24N6OS/c1-16(2)25(33)28-19-9-11-20(12-10-19)34-26-22(15-27)21(18-7-5-4-6-8-18)14-23(30-26)29-24-13-17(3)31-32-24/h4-14,16H,1-3H3,(H,28,33)(H2,29,30,31,32)
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310n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of aurora A


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50277584
PNG
(CHEMBL482968 | N-(5-methyl-1H-pyrazol-3-yl)-6-(4-m...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(C=Cc2ccccc2)n1
Show InChI InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)
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n/an/a 14n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of aurora A


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50277584
PNG
(CHEMBL482968 | N-(5-methyl-1H-pyrazol-3-yl)-6-(4-m...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(C=Cc2ccccc2)n1
Show InChI InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)
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n/an/a 290n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of aurora B


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%