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Compile Data Set for Download or QSAR

Found 48 hits with Last Name = 'huck' and Initial = 'j'   
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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O |c:11|
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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0.300n/an/an/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells in presence of ATP


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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7n/an/an/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells in presence of ATP


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA Gyrase


(Escherichia coli (strain K12))
BDBM159843
PNG
(BDBM159925 | US9040528, 2 | US9040528, 2(b))
Show SMILES C[C@@H]1CN2[C@H]([C@H](C)O1)C1(Cc3cc4c(C)noc4c(F)c23)C(=O)NC(=O)NC1=O |r|
Show InChI InChI=1/C19H19FN4O5/c1-7-6-24-13-10(4-11-8(2)23-29-14(11)12(13)20)5-19(15(24)9(3)28-7)16(25)21-18(27)22-17(19)26/h4,7,9,15H,5-6H2,1-3H3,(H2,21,22,25,26,27)/t7-,9+,15-/s2
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n/an/a 0.290n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50103538
PNG
(CHEMBL3357561)
Show SMILES CC1CN2C(C(C)O1)C1(Cc3cc4c(C)noc4c(F)c23)C(=O)NC(=O)NC1=O
Show InChI InChI=1/C19H19FN4O5/c1-7-6-24-13-10(4-11-8(2)23-29-14(11)12(13)20)5-19(15(24)9(3)28-7)16(25)21-18(27)22-17(19)26/h4,7,9,15H,5-6H2,1-3H3,(H2,21,22,25,26,27)
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n/an/a 0.380n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O |c:11|
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 1n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells using biotin-GLRRASLG as substrate in presence of [gamma-33P]ATP


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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n/an/a 4n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant Aurora A kinase expressed in insect Sf9 cells by radioactive flashplate assay


Proc Natl Acad Sci USA 104: 4106-11 (2007)


Article DOI: 10.1073/pnas.0608798104
BindingDB Entry DOI: 10.7270/Q25B03CS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O |c:11|
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 7n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of aurora kinase A autophosphorylation at T288 in human HCT116 cells by immunofluorescence analysis


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM50097413
PNG
(CHEMBL3586473)
Show SMILES COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(cc3)C(O)=O)nc2-c2ccc(Cl)cc12 |t:10|
Show InChI InChI=1S/C26H18ClFN4O3/c1-35-21-4-2-3-20(28)22(21)24-19-11-16(27)7-10-18(19)23-15(12-29-24)13-30-26(32-23)31-17-8-5-14(6-9-17)25(33)34/h2-11,13H,12H2,1H3,(H,33,34)(H,30,31,32)
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n/an/a 10n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells using biotin-GLRRASLG as substrate in presence of [gamma-33P]ATP


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50103539
PNG
(CHEMBL3357982)
Show SMILES [H][C@@]12[C@@H](C)O[C@H](C)CN1c1c(CC22C(=O)NC(=O)NC2=O)cc2c(C)noc2c1F |r|
Show InChI InChI=1/C19H19FN4O5/c1-7-6-24-13-10(4-11-8(2)23-29-14(11)12(13)20)5-19(15(24)9(3)28-7)16(25)21-18(27)22-17(19)26/h4,7,9,15H,5-6H2,1-3H3,(H2,21,22,25,26,27)/t7-,9-,15+/s2
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50097413
PNG
(CHEMBL3586473)
Show SMILES COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(cc3)C(O)=O)nc2-c2ccc(Cl)cc12 |t:10|
Show InChI InChI=1S/C26H18ClFN4O3/c1-35-21-4-2-3-20(28)22(21)24-19-11-16(27)7-10-18(19)23-15(12-29-24)13-30-26(32-23)31-17-8-5-14(6-9-17)25(33)34/h2-11,13H,12H2,1H3,(H,33,34)(H,30,31,32)
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n/an/a 18n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of aurora kinase A autophosphorylation at T288 in human HCT116 cells by immunofluorescence analysis


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50103540
PNG
(CHEMBL3357983)
Show SMILES [H][C@]12[C@H](C)O[C@@H](C)CN1c1c(CC22C(=O)NC(=O)NC2=O)cc2c(C)noc2c1F |r|
Show InChI InChI=1/C19H19FN4O5/c1-7-6-24-13-10(4-11-8(2)23-29-14(11)12(13)20)5-19(15(24)9(3)28-7)16(25)21-18(27)22-17(19)26/h4,7,9,15H,5-6H2,1-3H3,(H2,21,22,25,26,27)/t7-,9-,15+/s2
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n/an/a 26n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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n/an/a 31n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells using biotin-GLRRASLG as substrate in presence of [gamma-33P]ATP


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM50097414
PNG
(CHEMBL3586468)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4ccccc4F)c4cc(Cl)ccc4-c3n2)cc1 |t:13|
Show InChI InChI=1S/C25H16ClFN4O2/c26-16-7-10-18-20(11-16)23(19-3-1-2-4-21(19)27)28-12-15-13-29-25(31-22(15)18)30-17-8-5-14(6-9-17)24(32)33/h1-11,13H,12H2,(H,32,33)(H,29,30,31)
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n/an/a 33n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells using biotin-GLRRASLG as substrate in presence of [gamma-33P]ATP


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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n/an/a 34n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of aurora kinase A autophosphorylation at T288 in human HCT116 cells by immunofluorescence analysis


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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n/an/a 34n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora A Thr288 autophosphorylation in human HeLa cells after 1 hr


Proc Natl Acad Sci USA 104: 4106-11 (2007)


Article DOI: 10.1073/pnas.0608798104
BindingDB Entry DOI: 10.7270/Q25B03CS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA Gyrase


(Escherichia coli (strain K12))
BDBM159845
PNG
(US9040528, 2(a))
Show SMILES C[C@H]1CN2[C@@H]([C@@H](C)O1)C1(Cc3cc4c(C)noc4c(F)c23)C(=O)NC(=O)NC1=O |r|
Show InChI InChI=1/C19H19FN4O5/c1-7-6-24-13-10(4-11-8(2)23-29-14(11)12(13)20)5-19(15(24)9(3)28-7)16(25)21-18(27)22-17(19)26/h4,7,9,15H,5-6H2,1-3H3,(H2,21,22,25,26,27)/t7-,9+,15-/s2
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n/an/a>83n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50097413
PNG
(CHEMBL3586473)
Show SMILES COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(cc3)C(O)=O)nc2-c2ccc(Cl)cc12 |t:10|
Show InChI InChI=1S/C26H18ClFN4O3/c1-35-21-4-2-3-20(28)22(21)24-19-11-16(27)7-10-18(19)23-15(12-29-24)13-30-26(32-23)31-17-8-5-14(6-9-17)25(33)34/h2-11,13H,12H2,1H3,(H,33,34)(H,30,31,32)
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n/an/a 150n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-1 benzodiazepine binding site (unknown origin)


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50097414
PNG
(CHEMBL3586468)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4ccccc4F)c4cc(Cl)ccc4-c3n2)cc1 |t:13|
Show InChI InChI=1S/C25H16ClFN4O2/c26-16-7-10-18-20(11-16)23(19-3-1-2-4-21(19)27)28-12-15-13-29-25(31-22(15)18)30-17-8-5-14(6-9-17)24(32)33/h1-11,13H,12H2,(H,32,33)(H,29,30,31)
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n/an/a 170n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of aurora kinase A autophosphorylation at T288 in human HCT116 cells by immunofluorescence analysis


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 12


(Mus musculus)
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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n/an/a 172n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant Aurora B kinase expressed in insect Sf9 cells by radioactive flashplate assay


Proc Natl Acad Sci USA 104: 4106-11 (2007)


Article DOI: 10.1073/pnas.0608798104
BindingDB Entry DOI: 10.7270/Q25B03CS
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM160047
PNG
(US9040528, 180)
Show SMILES C[C@@H]1CN2[C@H]([C@H](C)O1)C1(Cc3cc4c(Cl)noc4c(F)c23)C(=O)NC(=O)NC1=O |r|
Show InChI InChI=1/C18H16ClFN4O5/c1-6-5-24-11-8(3-9-12(10(11)20)29-23-14(9)19)4-18(13(24)7(2)28-6)15(25)21-17(27)22-16(18)26/h3,6-7,13H,4-5H2,1-2H3,(H2,21,22,25,26,27)/t6-,7+,13-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM159842
PNG
(US9040528, 1)
Show SMILES C[C@@H]1CN2[C@H]([C@H](C)O1)C1(Cc3cc4c(N)noc4c(F)c23)C(=O)NC(=O)NC1=O |r|
Show InChI InChI=1/C18H18FN5O5/c1-6-5-24-11-8(3-9-12(10(11)19)29-23-14(9)20)4-18(13(24)7(2)28-6)15(25)21-17(27)22-16(18)26/h3,6-7,13H,4-5H2,1-2H3,(H2,20,23)(H2,21,22,25,26,27)/t6-,7+,13-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-1 benzodiazepine binding site (unknown origin)


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50103535
PNG
(CHEMBL3357988)
Show SMILES CC1CN2C(C(C)O1)C1(Cc3cc4c(noc4c(F)c23)C2CC2)C(=O)NC(=O)NC1=O
Show InChI InChI=1/C21H21FN4O5/c1-8-7-26-15-11(5-12-14(10-3-4-10)25-31-16(12)13(15)22)6-21(17(26)9(2)30-8)18(27)23-20(29)24-19(21)28/h5,8-10,17H,3-4,6-7H2,1-2H3,(H2,23,24,27,28,29)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50103541
PNG
(CHEMBL3357990)
Show SMILES CC1CC(C)C2N(C1)c1c(CC22C(=O)NC(=O)NC2=O)cc2c(C)noc2c1F
Show InChI InChI=1/C20H21FN4O4/c1-8-4-9(2)16-20(17(26)22-19(28)23-18(20)27)6-11-5-12-10(3)24-29-15(12)13(21)14(11)25(16)7-8/h5,8-9,16H,4,6-7H2,1-3H3,(H2,22,23,26,27,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50103537
PNG
(CHEMBL3357984)
Show SMILES CC1CN2C(C(C)O1)C1(Cc3cc4c(C)noc4c(Cl)c23)C(=O)NC(=O)NC1=O
Show InChI InChI=1/C19H19ClN4O5/c1-7-6-24-13-10(4-11-8(2)23-29-14(11)12(13)20)5-19(15(24)9(3)28-7)16(25)21-18(27)22-17(19)26/h4,7,9,15H,5-6H2,1-3H3,(H2,21,22,25,26,27)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM159943
PNG
(US9040528, 93 | US9040528, 93(b))
Show SMILES C[C@@H]1CN2[C@H]([C@H](C)O1)C1(Cc3cc4c(noc4c(F)c23)C(F)F)C(=O)NC(=O)NC1=O |r|
Show InChI InChI=1/C19H17F3N4O5/c1-6-5-26-12-8(3-9-11(15(21)22)25-31-13(9)10(12)20)4-19(14(26)7(2)30-6)16(27)23-18(29)24-17(19)28/h3,6-7,14-15H,4-5H2,1-2H3,(H2,23,24,27,28,29)/t6-,7+,14-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O |c:11|
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-1 benzodiazepine binding site (unknown origin)


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM159940
PNG
(US9040528, 92 | US9040528, 92(b))
Show SMILES C[C@@H]1CN2[C@H]([C@H](C)O1)C1(Cc3cc4c(noc4c(F)c23)C(F)(F)F)C(=O)NC(=O)NC1=O |r|
Show InChI InChI=1/C19H16F4N4O5/c1-6-5-27-11-8(3-9-12(10(11)20)32-26-13(9)19(21,22)23)4-18(14(27)7(2)31-6)15(28)24-17(30)25-16(18)29/h3,6-7,14H,4-5H2,1-2H3,(H2,24,25,28,29,30)/t6-,7+,14-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM159895
PNG
(US9040528, 51)
Show SMILES COc1noc2c(F)c3N4C[C@@H](C)O[C@@H](C)[C@@H]4C4(Cc3cc12)C(=O)NC(=O)NC4=O |r|
Show InChI InChI=1/C19H19FN4O6/c1-7-6-24-12-9(4-10-13(11(12)20)30-23-15(10)28-3)5-19(14(24)8(2)29-7)16(25)21-18(27)22-17(19)26/h4,7-8,14H,5-6H2,1-3H3,(H2,21,22,25,26,27)/t7-,8+,14-/s2
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n/an/a 970n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O |c:11|
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of aurora kinase B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence analysis


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50103536
PNG
(CHEMBL3357987)
Show SMILES COCc1noc2c(F)c3N4CC(C)OC(C)C4C4(Cc3cc12)C(=O)NC(=O)NC4=O
Show InChI InChI=1/C20H21FN4O6/c1-8-6-25-14-10(4-11-12(7-29-3)24-31-15(11)13(14)21)5-20(16(25)9(2)30-8)17(26)22-19(28)23-18(20)27/h4,8-9,16H,5-7H2,1-3H3,(H2,22,23,26,27,28)
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n/an/a 1.60E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM50097418
PNG
(CHEMBL41816)
Show SMILES Nc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-c2n1 |t:6|
Show InChI InChI=1S/C18H12ClFN4/c19-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)20)22-8-10-9-23-18(21)24-16(10)12/h1-7,9H,8H2,(H2,21,23,24)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells using biotin-GLRRASLG as substrate in presence of [gamma-33P]ATP


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50097413
PNG
(CHEMBL3586473)
Show SMILES COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(cc3)C(O)=O)nc2-c2ccc(Cl)cc12 |t:10|
Show InChI InChI=1S/C26H18ClFN4O3/c1-35-21-4-2-3-20(28)22(21)24-19-11-16(27)7-10-18(19)23-15(12-29-24)13-30-26(32-23)31-17-8-5-14(6-9-17)25(33)34/h2-11,13H,12H2,1H3,(H,33,34)(H,30,31,32)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of aurora kinase B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence analysis


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK by radioactive flashplate assay


Proc Natl Acad Sci USA 104: 4106-11 (2007)


Article DOI: 10.1073/pnas.0608798104
BindingDB Entry DOI: 10.7270/Q25B03CS
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50103542
PNG
(CHEMBL3357989)
Show SMILES CC1CN2C(C(C)O1)C1(Cc3cc4c(noc4c(F)c23)C(C)(C)C)C(=O)NC(=O)NC1=O
Show InChI InChI=1/C22H25FN4O5/c1-9-8-27-14-11(6-12-15(13(14)23)32-26-16(12)21(3,4)5)7-22(17(27)10(2)31-9)18(28)24-20(30)25-19(22)29/h6,9-10,17H,7-8H2,1-5H3,(H2,24,25,28,29,30)
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n/an/a 4.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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n/an/a 5.20E+3n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of aurora kinase B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence analysis


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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n/an/a 5.70E+3n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora B Ser10 phosphorylation in human HeLa cells after 1 hr


Proc Natl Acad Sci USA 104: 4106-11 (2007)


Article DOI: 10.1073/pnas.0608798104
BindingDB Entry DOI: 10.7270/Q25B03CS
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50097418
PNG
(CHEMBL41816)
Show SMILES Nc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-c2n1 |t:6|
Show InChI InChI=1S/C18H12ClFN4/c19-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)20)22-8-10-9-23-18(21)24-16(10)12/h1-7,9H,8H2,(H2,21,23,24)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of aurora kinase A autophosphorylation at T288 in human HCT116 cells by immunofluorescence analysis


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50097418
PNG
(CHEMBL41816)
Show SMILES Nc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-c2n1 |t:6|
Show InChI InChI=1S/C18H12ClFN4/c19-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)20)22-8-10-9-23-18(21)24-16(10)12/h1-7,9H,8H2,(H2,21,23,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of aurora kinase B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence analysis


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50097414
PNG
(CHEMBL3586468)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4ccccc4F)c4cc(Cl)ccc4-c3n2)cc1 |t:13|
Show InChI InChI=1S/C25H16ClFN4O2/c26-16-7-10-18-20(11-16)23(19-3-1-2-4-21(19)27)28-12-15-13-29-25(31-22(15)18)30-17-8-5-14(6-9-17)24(32)33/h1-11,13H,12H2,(H,32,33)(H,29,30,31)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of aurora kinase B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence analysis


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
Casein kinase II alpha


(Homo sapiens (Human))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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n/an/a 2.05E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of CK2 by radioactive flashplate assay


Proc Natl Acad Sci USA 104: 4106-11 (2007)


Article DOI: 10.1073/pnas.0608798104
BindingDB Entry DOI: 10.7270/Q25B03CS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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n/an/a 2.80E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of CHK2 by radioactive flashplate assay


Proc Natl Acad Sci USA 104: 4106-11 (2007)


Article DOI: 10.1073/pnas.0608798104
BindingDB Entry DOI: 10.7270/Q25B03CS
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50116067
PNG
((Linezolid)N-[3-(3-Fluoro-4-morpholin-4-yl-phenyl)...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCOCC2)c(F)c1 |r|
Show InChI InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
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n/an/a>3.20E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
Topoisomerase II alpha (HuTopoIIα)


(Homo sapiens (Human))
BDBM159843
PNG
(BDBM159925 | US9040528, 2 | US9040528, 2(b))
Show SMILES C[C@@H]1CN2[C@H]([C@H](C)O1)C1(Cc3cc4c(C)noc4c(F)c23)C(=O)NC(=O)NC1=O |r|
Show InChI InChI=1/C19H19FN4O5/c1-7-6-24-13-10(4-11-8(2)23-29-14(11)12(13)20)5-19(15(24)9(3)28-7)16(25)21-18(27)22-17(19)26/h4,7,9,15H,5-6H2,1-3H3,(H2,21,22,25,26,27)/t7-,9+,15-/s2
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n/an/a 5.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2alpha


J Med Chem 57: 9078-95 (2014)


BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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n/an/a 5.30E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK1 by radioactive flashplate assay


Proc Natl Acad Sci USA 104: 4106-11 (2007)


Article DOI: 10.1073/pnas.0608798104
BindingDB Entry DOI: 10.7270/Q25B03CS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by radioactive flashplate assay


Proc Natl Acad Sci USA 104: 4106-11 (2007)


Article DOI: 10.1073/pnas.0608798104
BindingDB Entry DOI: 10.7270/Q25B03CS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1 by radioactive flashplate assay


Proc Natl Acad Sci USA 104: 4106-11 (2007)


Article DOI: 10.1073/pnas.0608798104
BindingDB Entry DOI: 10.7270/Q25B03CS
More data for this
Ligand-Target Pair