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Compile Data Set for Download or QSAR

Found 41 hits with Last Name = 'ooike' and Initial = 's'   
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 |r|
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
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
Tyrosine-protein kinase Fyn


(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 |r|
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
H4-BRD4


(Homo sapiens (Human))
BDBM179292
PNG
(US9125915, compound 17)
Show SMILES CONC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 |r,c:7|
Show InChI InChI=1/C20H20ClN5O2S/c1-10-11(2)29-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(27)25-28-4)19-24-23-12(3)26(19)20/h5-8,15H,9H2,1-4H3,(H,25,27)/t15-/s2
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n/an/a 12.8n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
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 |w:19.20|
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
H4-BRD4


(Homo sapiens (Human))
BDBM179288
PNG
(US9125915, compound 13)
Show SMILES CNC(=O)CC1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 |c:6|
Show InChI InChI=1/C20H20ClN5OS/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)23-15(9-16(27)22-4)19-25-24-12(3)26(19)20/h5-8,15H,9H2,1-4H3,(H,22,27)
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n/an/a 17.3n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
H4-BRD4


(Homo sapiens (Human))
BDBM179283
PNG
(US9125915, compound 6)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 |r,c:6|
Show InChI InChI=1/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/s2
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n/an/a 18.2n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
H4-BRD4


(Homo sapiens (Human))
BDBM179289
PNG
(US9125915, compound 14)
Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCO)c1nnc(C)n-21)c1ccc(Cl)cc1 |c:8|
Show InChI InChI=1/C21H22ClN5O2S/c1-11-12(2)30-21-18(11)19(14-4-6-15(22)7-5-14)24-16(10-17(29)23-8-9-28)20-26-25-13(3)27(20)21/h4-7,16,28H,8-10H2,1-3H3,(H,23,29)
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n/an/a 21n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50151243
PNG
(CHEMBL3771129)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(cc1)-c1cccc(c1)C#N |r,c:6|
Show InChI InChI=1/C27H23N5O2S/c1-15-16(2)35-27-24(15)25(29-22(13-23(33)34-4)26-31-30-17(3)32(26)27)20-10-8-19(9-11-20)21-7-5-6-18(12-21)14-28/h5-12,22H,13H2,1-4H3/t22-/s2
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n/an/a 34n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of Flag-tagged BRD4 (unknown origin)-biotinylated AcH4 (Lys5, 8, 12, 16) histone peptide binding expressed in CHO cells after 60 mins by T...


Bioorg Med Chem Lett 26: 1365-70 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ67XN
More data for this
Ligand-Target Pair
H4-BRD4


(Homo sapiens (Human))
BDBM179277
PNG
(US9125915, compound 10)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(NC(=O)CCc2ccccc2)cc1 |r,c:6|
Show InChI InChI=1/C29H29N5O3S/c1-17-18(2)38-29-26(17)27(31-23(16-25(36)37-4)28-33-32-19(3)34(28)29)21-11-13-22(14-12-21)30-24(35)15-10-20-8-6-5-7-9-20/h5-9,11-14,23H,10,15-16H2,1-4H3,(H,30,35)/t23-/s2
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n/an/a 47.1n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
H4-BRD4


(Homo sapiens (Human))
BDBM179282
PNG
(US9125915, compound 5)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(Cl)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 |r,c:6|
Show InChI InChI=1/C19H16Cl2N4O2S/c1-9-15-16(11-4-6-12(20)7-5-11)22-13(8-14(26)27-3)18-24-23-10(2)25(18)19(15)28-17(9)21/h4-7,13H,8H2,1-3H3/t13-/s2
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n/an/a 54.2n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
H4-BRD4


(Homo sapiens (Human))
BDBM179280
PNG
(US9125915, compound 3)
Show SMILES CCOC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Nc2cccnc2)cc1 |r,c:7|
Show InChI InChI=1/C26H26N6O2S/c1-5-34-22(33)13-21-25-31-30-17(4)32(25)26-23(15(2)16(3)35-26)24(29-21)18-8-10-19(11-9-18)28-20-7-6-12-27-14-20/h6-12,14,21,28H,5,13H2,1-4H3/t21-/s2
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n/an/a 54.9n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
H4-BRD4


(Homo sapiens (Human))
BDBM179285
PNG
(US9125915, compound 9)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(NCc2ccccc2)cc1 |r,c:6|
Show InChI InChI=1/C27H27N5O2S/c1-16-17(2)35-27-24(16)25(29-22(14-23(33)34-4)26-31-30-18(3)32(26)27)20-10-12-21(13-11-20)28-15-19-8-6-5-7-9-19/h5-13,22,28H,14-15H2,1-4H3/t22-/s2
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n/an/a 73.6n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
H4-BRD4


(Homo sapiens (Human))
BDBM179281
PNG
(US9125915, compound 4)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(CO)sc2-n2c(C)nnc12)c1ccc(Nc2c(F)cc(F)cc2F)cc1 |r,c:6|
Show InChI InChI=1/C26H22F3N5O3S/c1-12-20(11-35)38-26-22(12)23(31-19(10-21(36)37-3)25-33-32-13(2)34(25)26)14-4-6-16(7-5-14)30-24-17(28)8-15(27)9-18(24)29/h4-9,19,30,35H,10-11H2,1-3H3/t19-/s2
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n/an/a 77.2n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
H4-BRD4


(Homo sapiens (Human))
BDBM179287
PNG
(US9125915, compound 12)
Show SMILES Cc1nnc2C(CC(=O)Nc3cccnc3)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |c:17|
Show InChI InChI=1/C24H21ClN6OS/c1-13-14(2)33-24-21(13)22(16-6-8-17(25)9-7-16)28-19(23-30-29-15(3)31(23)24)11-20(32)27-18-5-4-10-26-12-18/h4-10,12,19H,11H2,1-3H3,(H,27,32)
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n/an/a 108n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
H4-BRD4


(Homo sapiens (Human))
BDBM179276
PNG
(US9125915, compound 7)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(CO)sc2-n2c(C)nnc12)c1ccc(cc1)-c1ccc(OC)cc1 |r,c:6|
Show InChI InChI=1/C27H26N4O4S/c1-15-22(14-32)36-27-24(15)25(28-21(13-23(33)35-4)26-30-29-16(2)31(26)27)19-7-5-17(6-8-19)18-9-11-20(34-3)12-10-18/h5-12,21,32H,13-14H2,1-4H3/t21-/s2
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n/an/a 113n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
H4-BRD4


(Homo sapiens (Human))
BDBM179291
PNG
(US9125915, compound 16)
Show SMILES COc1ccc(NC(=O)C[C@@H]2N=C(c3c(C)c(C)sc3-n3c(C)nnc23)c2ccc(Cl)cc2)cn1 |r,c:11|
Show InChI InChI=1/C25H23ClN6O2S/c1-13-14(2)35-25-22(13)23(16-5-7-17(26)8-6-16)29-19(24-31-30-15(3)32(24)25)11-20(33)28-18-9-10-21(34-4)27-12-18/h5-10,12,19H,11H2,1-4H3,(H,28,33)/t19-/s2
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n/an/a 116n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
H4-BRD4


(Homo sapiens (Human))
BDBM179290
PNG
(US9125915, compound 15)
Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)Nc1ccc(N)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1 |c:8|
Show InChI InChI=1/C25H23ClN6OS/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)29-20(24-31-30-15(3)32(24)25)12-21(33)28-19-10-8-18(27)9-11-19/h4-11,20H,12,27H2,1-3H3,(H,28,33)
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n/an/a 120n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
H4-BRD4


(Homo sapiens (Human))
BDBM179275
PNG
(US9125915, compound 2)
Show SMILES CCOC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Nc2cccc(c2)C#N)cc1 |r,c:7|
Show InChI InChI=1/C28H26N6O2S/c1-5-36-24(35)14-23-27-33-32-18(4)34(27)28-25(16(2)17(3)37-28)26(31-23)20-9-11-21(12-10-20)30-22-8-6-7-19(13-22)15-29/h6-13,23,30H,5,14H2,1-4H3/t23-/s2
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n/an/a 121n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
H4-BRD4


(Homo sapiens (Human))
BDBM179284
PNG
(US9125915, compound 8)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Nc2ccccc2)cc1 |r,c:6|
Show InChI InChI=1/C26H25N5O2S/c1-15-16(2)34-26-23(15)24(18-10-12-20(13-11-18)27-19-8-6-5-7-9-19)28-21(14-22(32)33-4)25-30-29-17(3)31(25)26/h5-13,21,27H,14H2,1-4H3/t21-/s2
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n/an/a 124n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
H4-BRD4


(Homo sapiens (Human))
BDBM179279
PNG
(US9125915, compound 18)
Show SMILES COc1ncccc1NC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1/C25H23ClN6O2S/c1-13-14(2)35-25-21(13)22(16-7-9-17(26)10-8-16)29-19(23-31-30-15(3)32(23)25)12-20(33)28-18-6-5-11-27-24(18)34-4/h5-11,19H,12H2,1-4H3,(H,28,33)/t19-/s2
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US Patent
n/an/a 147n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
H4-BRD4


(Homo sapiens (Human))
BDBM179286
PNG
(US9125915, compound 11)
Show SMILES CCOC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(cc1)N(C)c1ccc(F)cc1 |r,c:7|
Show InChI InChI=1/C28H28FN5O2S/c1-6-36-24(35)15-23-27-32-31-18(4)34(27)28-25(16(2)17(3)37-28)26(30-23)19-7-11-21(12-8-19)33(5)22-13-9-20(29)10-14-22/h7-14,23H,6,15H2,1-5H3/t23-/s2
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n/an/a 225n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
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 |w:19.20|
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