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PubMed code 27209235

Compile data set for download or QSAR
Found 8 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))
BDBM50175305
PNG
(CHEMBL3600873)
Show SMILES OC(=O)[C@@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](CC1)Oc1cccc(Cl)c1F |r,wU:3.2,wD:19.24,(2.4,1.65,;1.33,2.27,;1.34,3.5,;,1.54,;-1.33,2.27,;-2.67,1.5,;-2.64,-.04,;-3.96,-.84,;-5.31,-.09,;-5.34,1.45,;-6.69,2.19,;-8,1.39,;-8.11,-.13,;-9.61,-.48,;-10.41,.83,;-9.4,2,;-4.02,2.24,;1.33,.77,;1.33,-.77,;,-1.54,;-1.33,-.77,;-1.33,.77,;0,-3.08,;1.34,-3.85,;2.67,-3.07,;4.01,-3.84,;4.01,-5.38,;2.68,-6.15,;2.68,-7.39,;1.34,-5.39,;.28,-6.01,)|
Show InChI InChI=1/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22-
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n/an/a 0.0640n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of Aurora A (unknown origin)


Bioorg Med Chem Lett 26: 3067-72 (2016)

More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50241089
PNG
(2-(ethyl(3-(4-(5-(2-(3-fluorophenylamino)-2-oxoeth...)
Show SMILES CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1)CCOP(O)(O)=O
Show InChI InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)
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n/an/a 0.370n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of Aurora B (unknown origin)


Bioorg Med Chem Lett 26: 3067-72 (2016)

More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of Aurora B (unknown origin) using myelin protein as substrate assessed as ADP generation after 60 mins by ADP-glo assay


Bioorg Med Chem Lett 26: 3067-72 (2016)

More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50175308
PNG
(CHEMBL3808793)
Show SMILES Clc1ccc(NC(=O)Nc2ccc(CNc3nc4ccc(OCCN5CCOCC5)cc4o3)cc2)cc1Cl
Show InChI InChI=1S/C27H27Cl2N5O4/c28-22-7-5-20(15-23(22)29)32-26(35)31-19-3-1-18(2-4-19)17-30-27-33-24-8-6-21(16-25(24)38-27)37-14-11-34-9-12-36-13-10-34/h1-8,15-16H,9-14,17H2,(H,30,33)(H2,31,32,35)
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n/an/a 600n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of Aurora B (unknown origin) using myelin protein as substrate assessed as ADP generation after 60 mins by ADP-glo assay


Bioorg Med Chem Lett 26: 3067-72 (2016)

More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50175307
PNG
(CHEMBL3809311)
Show SMILES Clc1ccc(NC(=O)Nc2ccc(CNc3nc4ccc(OCCN5CCOCC5)cc4o3)cc2)c(Cl)c1
Show InChI InChI=1S/C27H27Cl2N5O4/c28-19-3-7-23(22(29)15-19)32-26(35)31-20-4-1-18(2-5-20)17-30-27-33-24-8-6-21(16-25(24)38-27)37-14-11-34-9-12-36-13-10-34/h1-8,15-16H,9-14,17H2,(H,30,33)(H2,31,32,35)
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n/an/a 700n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of Aurora B (unknown origin) using myelin protein as substrate assessed as ADP generation after 60 mins by ADP-glo assay


Bioorg Med Chem Lett 26: 3067-72 (2016)

More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50175306
PNG
(CHEMBL3809709)
Show SMILES Clc1ccc(NC(=O)Nc2ccc(CNc3nc4ccc(OCCN5CCOCC5)cc4o3)cc2)cc1
Show InChI InChI=1S/C27H28ClN5O4/c28-20-3-7-22(8-4-20)31-26(34)30-21-5-1-19(2-6-21)18-29-27-32-24-10-9-23(17-25(24)37-27)36-16-13-33-11-14-35-15-12-33/h1-10,17H,11-16,18H2,(H,29,32)(H2,30,31,34)
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n/an/a 1.02E+4n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of Aurora B (unknown origin) using myelin protein as substrate assessed as ADP generation after 60 mins by ADP-glo assay


Bioorg Med Chem Lett 26: 3067-72 (2016)

More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50175513
PNG
(CHEMBL3808933)
Show SMILES Clc1ccc(NC(=O)Nc2ccc(COc3ccc4nc(NCCN5CCOCC5)oc4c3)cc2)cc1Cl
Show InChI InChI=1S/C27H27Cl2N5O4/c28-22-7-5-20(15-23(22)29)32-26(35)31-19-3-1-18(2-4-19)17-37-21-6-8-24-25(16-21)38-27(33-24)30-9-10-34-11-13-36-14-12-34/h1-8,15-16H,9-14,17H2,(H,30,33)(H2,31,32,35)
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n/an/a 4.94E+4n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of Aurora B (unknown origin) using myelin protein as substrate assessed as ADP generation after 60 mins by ADP-glo assay


Bioorg Med Chem Lett 26: 3067-72 (2016)

More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50175496
PNG
(CHEMBL3808569)
Show SMILES Clc1ccc(NC(=O)Nc2ccc(COc3ccc4nc(NCCN5CCOCC5)oc4c3)cc2)cc1
Show InChI InChI=1S/C27H28ClN5O4/c28-20-3-7-22(8-4-20)31-26(34)30-21-5-1-19(2-6-21)18-36-23-9-10-24-25(17-23)37-27(32-24)29-11-12-33-13-15-35-16-14-33/h1-10,17H,11-16,18H2,(H,29,32)(H2,30,31,34)
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n/an/a 5.04E+4n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of Aurora B (unknown origin) using myelin protein as substrate assessed as ADP generation after 60 mins by ADP-glo assay


Bioorg Med Chem Lett 26: 3067-72 (2016)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%