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PubMed code 16884290

Compile data set for download or QSAR
Found 13 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))
BDBM12407
PNG
(3-chloro-N-[5-({6-methoxy-7-[3-(morpholin-4-yl)pro...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C27H28ClN7O4/c1-37-23-13-21-22(14-24(23)39-9-3-6-35-7-10-38-11-8-35)31-17-32-25(21)33-20-15-29-27(30-16-20)34-26(36)18-4-2-5-19(28)12-18/h2,4-5,12-17H,3,6-11H2,1H3,(H,31,32,33)(H,29,30,34,36)
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n/an/a<0.100n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 49: 4805-8 (2006)


Article DOI: 10.1021/jm060522a
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM12408
PNG
(3-chloro-4-fluoro-N-[5-({6-methoxy-7-[3-(morpholin...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4ccc(F)c(Cl)c4)nc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C27H27ClFN7O4/c1-38-23-12-19-22(13-24(23)40-8-2-5-36-6-9-39-10-7-36)32-16-33-25(19)34-18-14-30-27(31-15-18)35-26(37)17-3-4-21(29)20(28)11-17/h3-4,11-16H,2,5-10H2,1H3,(H,32,33,34)(H,30,31,35,37)
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n/an/a 0.150n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 49: 4805-8 (2006)


Article DOI: 10.1021/jm060522a
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50192281
PNG
(3-chloro-N-(5-(6-methoxy-7-(3-(piperidin-1-yl)prop...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCN1CCCCC1
Show InChI InChI=1S/C28H30ClN7O3/c1-38-24-14-22-23(15-25(24)39-12-6-11-36-9-3-2-4-10-36)32-18-33-26(22)34-21-16-30-28(31-17-21)35-27(37)19-7-5-8-20(29)13-19/h5,7-8,13-18H,2-4,6,9-12H2,1H3,(H,32,33,34)(H,30,31,35,37)
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n/an/a 0.800n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 49: 4805-8 (2006)


Article DOI: 10.1021/jm060522a
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50192283
PNG
((S)-N-(5-(7-(2-hydroxy-3-(piperidin-1-yl)propoxy)-...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OC[C@@H](O)CN1CCCCC1
Show InChI InChI=1S/C28H31N7O4/c1-38-24-12-22-23(13-25(24)39-17-21(36)16-35-10-6-3-7-11-35)31-18-32-26(22)33-20-14-29-28(30-15-20)34-27(37)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,18,21,36H,3,6-7,10-11,16-17H2,1H3,(H,31,32,33)(H,29,30,34,37)/t21-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 49: 4805-8 (2006)


Article DOI: 10.1021/jm060522a
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM12405
PNG
(CHEMBL381724 | N-[5-({6-methoxy-7-[3-(morpholin-4-...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C27H29N7O4/c1-36-23-14-21-22(15-24(23)38-11-5-8-34-9-12-37-13-10-34)30-18-31-25(21)32-20-16-28-27(29-17-20)33-26(35)19-6-3-2-4-7-19/h2-4,6-7,14-18H,5,8-13H2,1H3,(H,30,31,32)(H,28,29,33,35)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 49: 4805-8 (2006)


Article DOI: 10.1021/jm060522a
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM12413
PNG
(CHEMBL204318 | N-[5-({6-methoxy-7-[3-(morpholin-4-...)
Show SMILES CCCCC(=O)Nc1ncc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)cn1
Show InChI InChI=1S/C25H33N7O4/c1-3-4-6-23(33)31-25-26-15-18(16-27-25)30-24-19-13-21(34-2)22(14-20(19)28-17-29-24)36-10-5-7-32-8-11-35-12-9-32/h13-17H,3-12H2,1-2H3,(H,28,29,30)(H,26,27,31,33)
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n/an/a 17n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 49: 4805-8 (2006)


Article DOI: 10.1021/jm060522a
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50192280
PNG
(4-benzyl-3-bromo-N-5-6-methoxy-7-3-morpholinopropo...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4ccc(Cc5ccccc5)c(Br)c4)nc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H34BrN7O4/c1-44-30-18-27-29(19-31(30)46-13-5-10-42-11-14-45-15-12-42)38-22-39-32(27)40-26-20-36-34(37-21-26)41-33(43)25-9-8-24(28(35)17-25)16-23-6-3-2-4-7-23/h2-4,6-9,17-22H,5,10-16H2,1H3,(H,38,39,40)(H,36,37,41,43)
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n/an/a 70n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 49: 4805-8 (2006)


Article DOI: 10.1021/jm060522a
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM12410
PNG
(4-ethyl-N-[5-({6-methoxy-7-[3-(morpholin-4-yl)prop...)
Show SMILES CCc1ccc(cc1)C(=O)Nc1ncc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)cn1
Show InChI InChI=1S/C29H33N7O4/c1-3-20-5-7-21(8-6-20)28(37)35-29-30-17-22(18-31-29)34-27-23-15-25(38-2)26(16-24(23)32-19-33-27)40-12-4-9-36-10-13-39-14-11-36/h5-8,15-19H,3-4,9-14H2,1-2H3,(H,32,33,34)(H,30,31,35,37)
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n/an/a 85n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 49: 4805-8 (2006)


Article DOI: 10.1021/jm060522a
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM14210
PNG
(4-(4-(N-benzoylamino)anilino)-6-methoxy-7-(3-(1-mo...)
Show SMILES COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)
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n/an/a 110n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 49: 4805-8 (2006)


Article DOI: 10.1021/jm060522a
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM12403
PNG
(CHEMBL382590 | N-{4-[(6,7-dimethoxyquinazolin-4-yl...)
Show SMILES COc1cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2cc1OC
Show InChI InChI=1S/C23H20N4O3/c1-29-20-12-18-19(13-21(20)30-2)24-14-25-22(18)26-16-8-10-17(11-9-16)27-23(28)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,27,28)(H,24,25,26)
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n/an/a 393n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 49: 4805-8 (2006)


Article DOI: 10.1021/jm060522a
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM12406
PNG
(CHEMBL206266 | N-[2-({6-methoxy-7-[3-(morpholin-4-...)
Show SMILES COc1cc2c(Nc3ncc(NC(=O)c4ccccc4)cn3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C27H29N7O4/c1-36-23-14-21-22(15-24(23)38-11-5-8-34-9-12-37-13-10-34)30-18-31-25(21)33-27-28-16-20(17-29-27)32-26(35)19-6-3-2-4-7-19/h2-4,6-7,14-18H,5,8-13H2,1H3,(H,32,35)(H,28,29,30,31,33)
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n/an/a 629n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 49: 4805-8 (2006)


Article DOI: 10.1021/jm060522a
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM12412
PNG
(CHEMBL203507 | N-[5-({6-methoxy-7-[3-(morpholin-4-...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4ccncc4)nc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C26H28N8O4/c1-36-22-13-20-21(14-23(22)38-10-2-7-34-8-11-37-12-9-34)30-17-31-24(20)32-19-15-28-26(29-16-19)33-25(35)18-3-5-27-6-4-18/h3-6,13-17H,2,7-12H2,1H3,(H,30,31,32)(H,28,29,33,35)
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n/an/a 690n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 49: 4805-8 (2006)


Article DOI: 10.1021/jm060522a
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50192282
PNG
(2-N,N-dipropylsulfamoyl)-N-5-6-methoxy-7-3-morphol...)
Show SMILES CCCN(CCC)S(=O)(=O)c1ncc(cn1)C(=O)Nc1ncc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)cn1
Show InChI InChI=1S/C31H40N10O6S/c1-4-7-41(8-5-2)48(43,44)31-34-17-22(18-35-31)29(42)39-30-32-19-23(20-33-30)38-28-24-15-26(45-3)27(16-25(24)36-21-37-28)47-12-6-9-40-10-13-46-14-11-40/h15-21H,4-14H2,1-3H3,(H,36,37,38)(H,32,33,39,42)
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n/an/a 3.90E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 49: 4805-8 (2006)


Article DOI: 10.1021/jm060522a
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%