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PubMed code 23994329

Compile data set for download or QSAR
Found 12 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))
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 18n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant aurora kinase A (unknown origin) expressed in Escherichia coli


Eur J Med Chem 68: 361-71 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.046
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 3


(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 1.31E+3n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant ERK1 (unknown origin) expressed in Escherichia coli


Eur J Med Chem 68: 361-71 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.046
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(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 1.41E+3n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant IKK2 (unknown origin) expressed in baculovirus expression system


Eur J Med Chem 68: 361-71 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.046
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50444593
PNG
(CHEMBL3099835)
Show SMILES CC(C)n1cc(C2=C(C(=O)NC2=O)c2nn(CCCN3CCOCC3)c3ncccc23)c2ccccc12 |t:6|
Show InChI InChI=1S/C28H30N6O3/c1-18(2)33-17-21(19-7-3-4-9-22(19)33)23-24(28(36)30-27(23)35)25-20-8-5-10-29-26(20)34(31-25)12-6-11-32-13-15-37-16-14-32/h3-5,7-10,17-18H,6,11-16H2,1-2H3,(H,30,35,36)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant aurora kinase A (unknown origin) expressed in Escherichia coli


Eur J Med Chem 68: 361-71 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.046
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 3


(Homo sapiens (Human))
BDBM50444595
PNG
(CHEMBL563560)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2nn(CCn3ccnc3)c3ncccc23)c2ccccc12 |t:4|
Show InChI InChI=1S/C24H19N7O2/c1-29-13-17(15-5-2-3-7-18(15)29)19-20(24(33)27-23(19)32)21-16-6-4-8-26-22(16)31(28-21)12-11-30-10-9-25-14-30/h2-10,13-14H,11-12H2,1H3,(H,27,32,33)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant ERK1 (unknown origin) expressed in Escherichia coli


Eur J Med Chem 68: 361-71 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.046
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 3


(Homo sapiens (Human))
BDBM50444594
PNG
(CHEMBL3099832)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2nn(CCN3CCOCC3)c3ncccc23)c2ccccc12 |t:4|
Show InChI InChI=1S/C25H24N6O3/c1-29-15-18(16-5-2-3-7-19(16)29)20-21(25(33)27-24(20)32)22-17-6-4-8-26-23(17)31(28-22)10-9-30-11-13-34-14-12-30/h2-8,15H,9-14H2,1H3,(H,27,32,33)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant ERK1 (unknown origin) expressed in Escherichia coli


Eur J Med Chem 68: 361-71 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.046
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50444594
PNG
(CHEMBL3099832)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2nn(CCN3CCOCC3)c3ncccc23)c2ccccc12 |t:4|
Show InChI InChI=1S/C25H24N6O3/c1-29-15-18(16-5-2-3-7-19(16)29)20-21(25(33)27-24(20)32)22-17-6-4-8-26-23(17)31(28-22)10-9-30-11-13-34-14-12-30/h2-8,15H,9-14H2,1H3,(H,27,32,33)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant aurora kinase A (unknown origin) expressed in Escherichia coli


Eur J Med Chem 68: 361-71 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.046
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50444593
PNG
(CHEMBL3099835)
Show SMILES CC(C)n1cc(C2=C(C(=O)NC2=O)c2nn(CCCN3CCOCC3)c3ncccc23)c2ccccc12 |t:6|
Show InChI InChI=1S/C28H30N6O3/c1-18(2)33-17-21(19-7-3-4-9-22(19)33)23-24(28(36)30-27(23)35)25-20-8-5-10-29-26(20)34(31-25)12-6-11-32-13-15-37-16-14-32/h3-5,7-10,17-18H,6,11-16H2,1-2H3,(H,30,35,36)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant IKK2 (unknown origin) expressed in baculovirus expression system


Eur J Med Chem 68: 361-71 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.046
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 3


(Homo sapiens (Human))
BDBM50444593
PNG
(CHEMBL3099835)
Show SMILES CC(C)n1cc(C2=C(C(=O)NC2=O)c2nn(CCCN3CCOCC3)c3ncccc23)c2ccccc12 |t:6|
Show InChI InChI=1S/C28H30N6O3/c1-18(2)33-17-21(19-7-3-4-9-22(19)33)23-24(28(36)30-27(23)35)25-20-8-5-10-29-26(20)34(31-25)12-6-11-32-13-15-37-16-14-32/h3-5,7-10,17-18H,6,11-16H2,1-2H3,(H,30,35,36)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant ERK1 (unknown origin) expressed in Escherichia coli


Eur J Med Chem 68: 361-71 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.046
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50444595
PNG
(CHEMBL563560)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2nn(CCn3ccnc3)c3ncccc23)c2ccccc12 |t:4|
Show InChI InChI=1S/C24H19N7O2/c1-29-13-17(15-5-2-3-7-18(15)29)19-20(24(33)27-23(19)32)21-16-6-4-8-26-22(16)31(28-21)12-11-30-10-9-25-14-30/h2-10,13-14H,11-12H2,1H3,(H,27,32,33)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant IKK2 (unknown origin) expressed in baculovirus expression system


Eur J Med Chem 68: 361-71 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.046
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50444595
PNG
(CHEMBL563560)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2nn(CCn3ccnc3)c3ncccc23)c2ccccc12 |t:4|
Show InChI InChI=1S/C24H19N7O2/c1-29-13-17(15-5-2-3-7-18(15)29)19-20(24(33)27-23(19)32)21-16-6-4-8-26-22(16)31(28-21)12-11-30-10-9-25-14-30/h2-10,13-14H,11-12H2,1H3,(H,27,32,33)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant aurora kinase A (unknown origin) expressed in Escherichia coli


Eur J Med Chem 68: 361-71 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.046
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50444594
PNG
(CHEMBL3099832)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2nn(CCN3CCOCC3)c3ncccc23)c2ccccc12 |t:4|
Show InChI InChI=1S/C25H24N6O3/c1-29-15-18(16-5-2-3-7-19(16)29)20-21(25(33)27-24(20)32)22-17-6-4-8-26-23(17)31(28-22)10-9-30-11-13-34-14-12-30/h2-8,15H,9-14H2,1H3,(H,27,32,33)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant IKK2 (unknown origin) expressed in baculovirus expression system


Eur J Med Chem 68: 361-71 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.046
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%