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13 similar compounds to monomer 50318595

Compile data set for download or QSAR
Wt: 483.3
BDBM50318594
Wt: 551.4
BDBM50318603
Wt: 510.4
BDBM50318604
Wt: 482.3
BDBM50318605
Wt: 513.3
BDBM50318607
Wt: 571.4
BDBM50335607
Wt: 537.4
BDBM50335608
Wt: 551.4
BDBM50335609
Purchase
Wt: 533.4
BDBM50335611
Wt: 548.4
BDBM50335617
Wt: 595.5
BDBM50401442
Wt: 579.4
BDBM50401444
Wt: 538.4
BDBM50401445

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 20 hits for monomerid = 50318594,50318603,50318604,50318605,50318607,50335607,50335608,50335609,50335611,50335617,50401442,50401444,50401445   
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))
BDBM50318603
PNG
(3-((4-(6-Bromo-2-(4-(piperazin-1-ylmethyl)phenyl)-...)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)-c2ccc(CN3CCNCC3)cc2)no1
Show InChI InChI=1S/C26H31BrN8O/c1-18-14-21(32-36-18)17-34-10-12-35(13-11-34)24-22(27)15-29-26-23(24)30-25(31-26)20-4-2-19(3-5-20)16-33-8-6-28-7-9-33/h2-5,14-15,28H,6-13,16-17H2,1H3,(H,29,30,31)
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n/an/a 10n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


Eur J Med Chem 46: 77-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.017
BindingDB Entry DOI: 10.7270/Q25X296N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (Human))
BDBM50318607
PNG
(2-(4-(6-Bromo-7-(4-((5-methylisoxazol-3-yl)methyl)...)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)-c2ccc(OCCO)cc2)no1
Show InChI InChI=1S/C23H25BrN6O3/c1-15-12-17(28-33-15)14-29-6-8-30(9-7-29)21-19(24)13-25-23-20(21)26-22(27-23)16-2-4-18(5-3-16)32-11-10-31/h2-5,12-13,31H,6-11,14H2,1H3,(H,25,26,27)
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n/an/a 30n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


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


J Med Chem 53: 5213-28 (2010)


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


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



Jinan University

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


Eur J Med Chem 46: 77-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.017
BindingDB Entry DOI: 10.7270/Q25X296N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (Human))
BDBM50318607
PNG
(2-(4-(6-Bromo-7-(4-((5-methylisoxazol-3-yl)methyl)...)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)-c2ccc(OCCO)cc2)no1
Show InChI InChI=1S/C23H25BrN6O3/c1-15-12-17(28-33-15)14-29-6-8-30(9-7-29)21-19(24)13-25-23-20(21)26-22(27-23)16-2-4-18(5-3-16)32-11-10-31/h2-5,12-13,31H,6-11,14H2,1H3,(H,25,26,27)
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n/an/a 30n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


Eur J Med Chem 46: 77-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.017
BindingDB Entry DOI: 10.7270/Q25X296N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (Human))
BDBM50335608
PNG
(3-((4-(6-bromo-2-(4-(piperazin-1-yl)phenyl)-3H-imi...)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)-c2ccc(cc2)N2CCNCC2)no1
Show InChI InChI=1S/C25H29BrN8O/c1-17-14-19(31-35-17)16-32-10-12-34(13-11-32)23-21(26)15-28-25-22(23)29-24(30-25)18-2-4-20(5-3-18)33-8-6-27-7-9-33/h2-5,14-15,27H,6-13,16H2,1H3,(H,28,29,30)
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n/an/a 10n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


Eur J Med Chem 46: 77-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.017
BindingDB Entry DOI: 10.7270/Q25X296N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (Human))
BDBM50335609
PNG
(3-((4-(6-bromo-2-(4-(4-methylpiperazin-1-yl)phenyl...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1nc2ncc(Br)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C26H31BrN8O/c1-18-15-20(31-36-18)17-33-9-13-35(14-10-33)24-22(27)16-28-26-23(24)29-25(30-26)19-3-5-21(6-4-19)34-11-7-32(2)8-12-34/h3-6,15-16H,7-14,17H2,1-2H3,(H,28,29,30)
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n/an/a 15n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


Eur J Med Chem 46: 77-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.017
BindingDB Entry DOI: 10.7270/Q25X296N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM50335611
PNG
(3-((4-(2-(4-((1H-pyrazol-1-yl)methyl)phenyl)-6-bro...)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)-c2ccc(Cn3cccn3)cc2)no1
Show InChI InChI=1S/C25H25BrN8O/c1-17-13-20(31-35-17)16-32-9-11-33(12-10-32)23-21(26)14-27-25-22(23)29-24(30-25)19-5-3-18(4-6-19)15-34-8-2-7-28-34/h2-8,13-14H,9-12,15-16H2,1H3,(H,27,29,30)
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n/an/a 10n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


Eur J Med Chem 46: 77-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.017
BindingDB Entry DOI: 10.7270/Q25X296N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


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



Jinan University

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


Eur J Med Chem 46: 77-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.017
BindingDB Entry DOI: 10.7270/Q25X296N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (Human))
BDBM50335617
PNG
(4-(4-(6-bromo-7-(4-(pyridin-4-ylmethyl)piperazin-1...)
Show SMILES Brc1cnc2nc([nH]c2c1N1CCN(Cc2ccncc2)CC1)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C27H30BrN7O/c28-23-17-30-27-24(25(23)35-11-9-33(10-12-35)19-21-5-7-29-8-6-21)31-26(32-27)22-3-1-20(2-4-22)18-34-13-15-36-16-14-34/h1-8,17H,9-16,18-19H2,(H,30,31,32)
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n/an/a 5n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


Eur J Med Chem 46: 77-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.017
BindingDB Entry DOI: 10.7270/Q25X296N
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50335609
PNG
(3-((4-(6-bromo-2-(4-(4-methylpiperazin-1-yl)phenyl...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1nc2ncc(Br)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C26H31BrN8O/c1-18-15-20(31-36-18)17-33-9-13-35(14-10-33)24-22(27)16-28-26-23(24)29-25(30-26)19-3-5-21(6-4-19)34-11-7-32(2)8-12-34/h3-6,15-16H,7-14,17H2,1-2H3,(H,28,29,30)
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n/an/an/a 1.20n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to FLT3


J Med Chem 55: 8721-34 (2012)


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


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



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


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


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



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


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


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



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50401445
PNG
(CHEMBL2203765)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)-c2ccc(cc2)N2CCOCC2)no1
Show InChI InChI=1S/C25H28BrN7O2/c1-17-14-19(30-35-17)16-31-6-8-33(9-7-31)23-21(26)15-27-25-22(23)28-24(29-25)18-2-4-20(5-3-18)32-10-12-34-13-11-32/h2-5,14-15H,6-13,16H2,1H3,(H,27,28,29)
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n/an/a>3.30E+4n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG by whole-cell voltage clamping


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50335609
PNG
(3-((4-(6-bromo-2-(4-(4-methylpiperazin-1-yl)phenyl...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1nc2ncc(Br)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C26H31BrN8O/c1-18-15-20(31-36-18)17-33-9-13-35(14-10-33)24-22(27)16-28-26-23(24)29-25(30-26)19-3-5-21(6-4-19)34-11-7-32(2)8-12-34/h3-6,15-16H,7-14,17H2,1-2H3,(H,28,29,30)
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n/an/a 3.00E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG by whole-cell voltage clamping


J Med Chem 55: 8721-34 (2012)


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


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



Institute of Cancer Research

Curated by ChEMBL


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


J Med Chem 53: 5213-28 (2010)


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


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



Institute of Cancer Research

Curated by ChEMBL


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


J Med Chem 53: 5213-28 (2010)


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


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



Institute of Cancer Research

Curated by ChEMBL


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


J Med Chem 53: 5213-28 (2010)


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


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



Institute of Cancer Research

Curated by ChEMBL


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


J Med Chem 53: 5213-28 (2010)


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


(Homo sapiens (Human))
BDBM50335607
PNG
(1-(4'-(6-bromo-7-(4-((5-methylisoxazol-3-yl)methyl...)
Show SMILES CC(=O)c1cccc(c1)-c1ccc(cc1)-c1nc2ncc(Br)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C29H27BrN6O2/c1-18-14-24(34-38-18)17-35-10-12-36(13-11-35)27-25(30)16-31-29-26(27)32-28(33-29)21-8-6-20(7-9-21)23-5-3-4-22(15-23)19(2)37/h3-9,14-16H,10-13,17H2,1-2H3,(H,31,32,33)
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n/an/a 14n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


Eur J Med Chem 46: 77-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.017
BindingDB Entry DOI: 10.7270/Q25X296N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)