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Compile Data Set for Download or QSAR

Found 121 hits with Last Name = 'hoar' and Initial = 'k'   
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)
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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM22449
PNG
(CHEMBL356769 | N-(4-{(2R,4R,6S)-4-{[(4,5-diphenyl-...)
Show SMILES OCc1ccc(cc1)[C@@H]1C[C@H](CSc2nc(c(o2)-c2ccccc2)-c2ccccc2)O[C@@H](O1)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 |r|
Show InChI InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US8748451, 6 | US92...)
Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50440912
PNG
(CHEMBL2431862)
Show SMILES Cn1cccc1C(=O)NCc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C14H15N3O3/c1-17-8-2-3-12(17)14(19)15-9-10-4-6-11(7-5-10)13(18)16-20/h2-8,20H,9H2,1H3,(H,15,19)(H,16,18)
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n/an/a 19n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
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)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036295
PNG
(CHEMBL3353062)
Show SMILES ONC(=O)c1cc2CN(CCn2c1)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H19N3O3/c25-20(22-27)18-12-19-14-24(11-10-23(19)13-18)21(26)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,12-13,27H,10-11,14H2,(H,22,25)
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n/an/a 32n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036285
PNG
(CHEMBL3353053)
Show SMILES Cn1cccc1C(=O)N1CCn2cc(cc2C1)C(=O)NO
Show InChI InChI=1S/C14H16N4O3/c1-16-4-2-3-12(16)14(20)18-6-5-17-8-10(13(19)15-21)7-11(17)9-18/h2-4,7-8,21H,5-6,9H2,1H3,(H,15,19)
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n/an/a 33n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036303
PNG
(CHEMBL3353054)
Show SMILES Cn1c(Cl)c(Cl)cc1C(=O)N1CCn2cc(cc2C1)C(=O)NO
Show InChI InChI=1S/C14H14Cl2N4O3/c1-18-11(5-10(15)12(18)16)14(22)20-3-2-19-6-8(13(21)17-23)4-9(19)7-20/h4-6,23H,2-3,7H2,1H3,(H,17,21)
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n/an/a 33n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
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



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)
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)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50440907
PNG
(CHEMBL2431901)
Show SMILES Cn1cccc1C(=O)N1CCc2cc(ccc2C1)C(=O)NO
Show InChI InChI=1S/C16H17N3O3/c1-18-7-2-3-14(18)16(21)19-8-6-11-9-12(15(20)17-22)4-5-13(11)10-19/h2-5,7,9,22H,6,8,10H2,1H3,(H,17,20)
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n/an/a 36n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036301
PNG
(CHEMBL3353056)
Show SMILES ONC(=O)c1cc2CN(CCn2c1)C(=O)c1cc2ccccc2s1
Show InChI InChI=1S/C17H15N3O3S/c21-16(18-23)12-7-13-10-20(6-5-19(13)9-12)17(22)15-8-11-3-1-2-4-14(11)24-15/h1-4,7-9,23H,5-6,10H2,(H,18,21)
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n/an/a 39n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036300
PNG
(CHEMBL3353057)
Show SMILES COc1ccc(cc1)C(=O)N1CCn2cc(cc2C1)C(=O)NO
Show InChI InChI=1S/C16H17N3O4/c1-23-14-4-2-11(3-5-14)16(21)19-7-6-18-9-12(15(20)17-22)8-13(18)10-19/h2-5,8-9,22H,6-7,10H2,1H3,(H,17,20)
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n/an/a 43n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036304
PNG
(CHEMBL3353067)
Show SMILES ONC(=O)c1cn2CCN(Cc2n1)C(=O)c1cc2ccccc2s1
Show InChI InChI=1S/C16H14N4O3S/c21-15(18-23)11-8-19-5-6-20(9-14(19)17-11)16(22)13-7-10-3-1-2-4-12(10)24-13/h1-4,7-8,23H,5-6,9H2,(H,18,21)
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n/an/a 64n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036285
PNG
(CHEMBL3353053)
Show SMILES Cn1cccc1C(=O)N1CCn2cc(cc2C1)C(=O)NO
Show InChI InChI=1S/C14H16N4O3/c1-16-4-2-3-12(16)14(20)18-6-5-17-8-10(13(19)15-21)7-11(17)9-18/h2-4,7-8,21H,5-6,9H2,1H3,(H,15,19)
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n/an/a 69n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human HeLa cells assessed as reduction in K40 hyperacetylation of alpha-tubulin incubated for 6 hrs by immunofluorescence assa...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 72n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human HDAC10 (1 to 481 residues) using Arg-His-Lys-Lys(Ac) substrate incubated for 2 hrs by fluorescence assay


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036291
PNG
(CHEMBL3353065)
Show SMILES Cn1c(cc2ccccc12)C(=O)N1CCn2nc(cc2C1)C(=O)NO
Show InChI InChI=1S/C17H17N5O3/c1-20-14-5-3-2-4-11(14)8-15(20)17(24)21-6-7-22-12(10-21)9-13(18-22)16(23)19-25/h2-5,8-9,25H,6-7,10H2,1H3,(H,19,23)
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n/an/a 76n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036296
PNG
(CHEMBL3353061)
Show SMILES Cn1ccc2cc(ccc12)C(=O)N1CCn2cc(cc2C1)C(=O)NO
Show InChI InChI=1S/C18H18N4O3/c1-20-5-4-12-8-13(2-3-16(12)20)18(24)22-7-6-21-10-14(17(23)19-25)9-15(21)11-22/h2-5,8-10,25H,6-7,11H2,1H3,(H,19,23)
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n/an/a 85n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036305
PNG
(CHEMBL3353068)
Show SMILES ONC(=O)c1cn2CCN(Cc2n1)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H18N4O3/c25-19(22-27)17-12-23-10-11-24(13-18(23)21-17)20(26)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,12,27H,10-11,13H2,(H,22,25)
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n/an/a 87n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036300
PNG
(CHEMBL3353057)
Show SMILES COc1ccc(cc1)C(=O)N1CCn2cc(cc2C1)C(=O)NO
Show InChI InChI=1S/C16H17N3O4/c1-23-14-4-2-11(3-5-14)16(21)19-7-6-18-9-12(15(20)17-22)8-13(18)10-19/h2-5,8-9,22H,6-7,10H2,1H3,(H,17,20)
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human HeLa cells assessed as reduction in K40 hyperacetylation of alpha-tubulin incubated for 6 hrs by immunofluorescence assa...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036299
PNG
(CHEMBL3353058)
Show SMILES ONC(=O)c1cc2CN(CCn2c1)C(=O)C1CCCCC1
Show InChI InChI=1S/C15H21N3O3/c19-14(16-21)12-8-13-10-18(7-6-17(13)9-12)15(20)11-4-2-1-3-5-11/h8-9,11,21H,1-7,10H2,(H,16,19)
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 106n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length C-terminal 6x-His tagged human HDAC3 using Arg-His-Lys-Lys(Ac) substrate incubated for 2 hrs by fluorescence assay


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 106n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged recombinant HDAC3 (unknown origin) transfected in human HeLa cells assessed as deacetylation of [3H]-acetylated...


J Med Chem 56: 7201-11 (2013)


Article DOI: 10.1021/jm400385r
BindingDB Entry DOI: 10.7270/Q2862HX7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036302
PNG
(CHEMBL3353055)
Show SMILES ONC(=O)c1cc2CN(CCn2c1)C(=O)c1cccs1
Show InChI InChI=1S/C13H13N3O3S/c17-12(14-19)9-6-10-8-16(4-3-15(10)7-9)13(18)11-2-1-5-20-11/h1-2,5-7,19H,3-4,8H2,(H,14,17)
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n/an/a 110n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 119n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged human HDAC1 using Arg-His-Lys-Lys(Ac) substrate incubated for 2 hrs by fluorescence assay


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036290
PNG
(CHEMBL3353066)
Show SMILES Cn1cccc1C(=O)N1CCn2cc(nc2C1)C(=O)NO
Show InChI InChI=1S/C13H15N5O3/c1-16-4-2-3-10(16)13(20)18-6-5-17-7-9(12(19)15-21)14-11(17)8-18/h2-4,7,21H,5-6,8H2,1H3,(H,15,19)
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n/an/a 130n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036296
PNG
(CHEMBL3353061)
Show SMILES Cn1ccc2cc(ccc12)C(=O)N1CCn2cc(cc2C1)C(=O)NO
Show InChI InChI=1S/C18H18N4O3/c1-20-5-4-12-8-13(2-3-16(12)20)18(24)22-7-6-21-10-14(17(23)19-25)9-15(21)11-22/h2-5,8-10,25H,6-7,11H2,1H3,(H,19,23)
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n/an/a 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human HeLa cells assessed as reduction in K40 hyperacetylation of alpha-tubulin incubated for 6 hrs by immunofluorescence assa...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036303
PNG
(CHEMBL3353054)
Show SMILES Cn1c(Cl)c(Cl)cc1C(=O)N1CCn2cc(cc2C1)C(=O)NO
Show InChI InChI=1S/C14H14Cl2N4O3/c1-18-11(5-10(15)12(18)16)14(22)20-3-2-19-6-8(13(21)17-23)4-9(19)7-20/h4-6,23H,2-3,7H2,1H3,(H,17,21)
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n/an/a 150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human HeLa cells assessed as reduction in K40 hyperacetylation of alpha-tubulin incubated for 6 hrs by immunofluorescence assa...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
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
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 164n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length C-terminal 6x-His tagged human HDAC2 using Arg-His-Lys-Lys(Ac) substrate incubated for 2 hrs by fluorescence assay


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036297
PNG
(CHEMBL3353060)
Show SMILES Cn1cc(C(=O)N2CCn3cc(cc3C2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C18H18N4O3/c1-20-11-15(14-4-2-3-5-16(14)20)18(24)22-7-6-21-9-12(17(23)19-25)8-13(21)10-22/h2-5,8-9,11,25H,6-7,10H2,1H3,(H,19,23)
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n/an/a 190n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50440907
PNG
(CHEMBL2431901)
Show SMILES Cn1cccc1C(=O)N1CCc2cc(ccc2C1)C(=O)NO
Show InChI InChI=1S/C16H17N3O3/c1-18-7-2-3-14(18)16(21)19-8-6-11-9-12(15(20)17-22)4-5-13(11)10-19/h2-5,7,9,22H,6,8,10H2,1H3,(H,17,20)
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n/an/a 210n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human HeLa cells assessed as reduction in K40 hyperacetylation of alpha-tubulin incubated for 6 hrs by immunofluorescence assa...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036298
PNG
(CHEMBL3353059)
Show SMILES ONC(=O)c1cc2CN(CCn2c1)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C17H16N4O3/c22-16(19-24)12-7-13-10-21(6-5-20(13)9-12)17(23)15-8-11-3-1-2-4-14(11)18-15/h1-4,7-9,18,24H,5-6,10H2,(H,19,22)
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n/an/a 280n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
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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n/an/a 330n/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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036294
PNG
(CHEMBL3353063)
Show SMILES Cn1cccc1C(=O)N1CCn2nc(cc2C1)C(=O)NO
Show InChI InChI=1S/C13H15N5O3/c1-16-4-2-3-11(16)13(20)17-5-6-18-9(8-17)7-10(14-18)12(19)15-21/h2-4,7,21H,5-6,8H2,1H3,(H,15,19)
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n/an/a 350n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50440912
PNG
(CHEMBL2431862)
Show SMILES Cn1cccc1C(=O)NCc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C14H15N3O3/c1-17-8-2-3-12(17)14(19)15-9-10-4-6-11(7-5-10)13(18)16-20/h2-8,20H,9H2,1H3,(H,15,19)(H,16,18)
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n/an/a 460n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human HeLa cells assessed as reduction in K40 hyperacetylation of alpha-tubulin incubated for 6 hrs by immunofluorescence assa...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
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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n/an/a 490n/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
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50440912
PNG
(CHEMBL2431862)
Show SMILES Cn1cccc1C(=O)NCc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C14H15N3O3/c1-17-8-2-3-12(17)14(19)15-9-10-4-6-11(7-5-10)13(18)16-20/h2-8,20H,9H2,1H3,(H,15,19)(H,16,18)
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n/an/a 690n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length C-terminal 6x-His tagged human HDAC8 using Arg-His-Lys(Ac)-Lys(Ac) substrate incubated for 2 hrs by fluorescence assay


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036299
PNG
(CHEMBL3353058)
Show SMILES ONC(=O)c1cc2CN(CCn2c1)C(=O)C1CCCCC1
Show InChI InChI=1S/C15H21N3O3/c19-14(16-21)12-8-13-10-18(7-6-17(13)9-12)15(20)11-4-2-1-3-5-11/h8-9,11,21H,1-7,10H2,(H,16,19)
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n/an/a 730n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human HeLa cells assessed as reduction in K40 hyperacetylation of alpha-tubulin incubated for 6 hrs by immunofluorescence assa...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036293
PNG
(CHEMBL3353064)
Show SMILES COc1ccc(cc1)C(=O)N1CCn2nc(cc2C1)C(=O)NO
Show InChI InChI=1S/C15H16N4O4/c1-23-12-4-2-10(3-5-12)15(21)18-6-7-19-11(9-18)8-13(16-19)14(20)17-22/h2-5,8,22H,6-7,9H2,1H3,(H,17,20)
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n/an/a 810n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
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