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63 molecules are shown

Wt: 581.0
BDBM5445
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Wt: 264.3
BDBM19149
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Wt: 376.4
BDBM19410
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Wt: 351.4
BDBM19423
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Wt: 269.2
BDBM19422
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Wt: 242.2
BDBM19426
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Wt: 379.4
BDBM19428
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Wt: 302.3
BDBM19130
Wt: 721.8
BDBM22449
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Wt: 397.4
BDBM24622
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Wt: 396.4
BDBM24624
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Wt: 318.3
BDBM25150
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Wt: 88.1
BDBM26109
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Wt: 349.4
BDBM29589
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Wt: 163.1
BDBM36184
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Displayed 1 to 15 (of 63 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2359 hits for monomerid = 5445,19149,19410,19423,19422,19426,19428,19130,22449,24622,24624,25150,26109,29589,36184   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histone deacetylase 8


(Homo sapiens (Human))
BDBM19422
PNG
(4-(acetylamino)-N-(2-amino-phenyl) benzamide | CI-...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1N
Show InChI InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)
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n/an/a>2.00E+4n/an/an/an/an/an/a



MethylGene Inc



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5543-6 (2007)


Article DOI: 10.1021/jm701079h
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
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n/an/a 40n/an/an/an/an/an/a



MethylGene Inc



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5543-6 (2007)


Article DOI: 10.1021/jm701079h
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
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n/an/a 100n/an/an/an/an/an/a



MethylGene Inc



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5543-6 (2007)


Article DOI: 10.1021/jm701079h
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
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n/an/a>2.00E+4n/an/an/an/an/an/a



MethylGene Inc



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5543-6 (2007)


Article DOI: 10.1021/jm701079h
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
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n/an/a>2.00E+4n/an/an/an/an/an/a



MethylGene Inc



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5543-6 (2007)


Article DOI: 10.1021/jm701079h
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19426
PNG
(N-(2-aminophenyl)-4-methoxybenzamide | benzamide-t...)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1N
Show InChI InChI=1S/C14H14N2O2/c1-18-11-8-6-10(7-9-11)14(17)16-13-5-3-2-4-12(13)15/h2-9H,15H2,1H3,(H,16,17)
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n/an/a 2.00E+3n/an/an/an/an/an/a



MethylGene Inc



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5543-6 (2007)


Article DOI: 10.1021/jm701079h
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19426
PNG
(N-(2-aminophenyl)-4-methoxybenzamide | benzamide-t...)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1N
Show InChI InChI=1S/C14H14N2O2/c1-18-11-8-6-10(7-9-11)14(17)16-13-5-3-2-4-12(13)15/h2-9H,15H2,1H3,(H,16,17)
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n/an/a 900n/an/an/an/an/an/a



MethylGene Inc



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5543-6 (2007)


Article DOI: 10.1021/jm701079h
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19426
PNG
(N-(2-aminophenyl)-4-methoxybenzamide | benzamide-t...)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1N
Show InChI InChI=1S/C14H14N2O2/c1-18-11-8-6-10(7-9-11)14(17)16-13-5-3-2-4-12(13)15/h2-9H,15H2,1H3,(H,16,17)
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n/an/a 1.40E+3n/an/an/an/an/an/a



MethylGene Inc



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5543-6 (2007)


Article DOI: 10.1021/jm701079h
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM19426
PNG
(N-(2-aminophenyl)-4-methoxybenzamide | benzamide-t...)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1N
Show InChI InChI=1S/C14H14N2O2/c1-18-11-8-6-10(7-9-11)14(17)16-13-5-3-2-4-12(13)15/h2-9H,15H2,1H3,(H,16,17)
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n/an/a>2.00E+4n/an/an/an/an/an/a



MethylGene Inc



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5543-6 (2007)


Article DOI: 10.1021/jm701079h
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19428
PNG
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)
Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
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n/an/a 8n/an/an/an/an/an/a



MethylGene Inc



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5543-6 (2007)


Article DOI: 10.1021/jm701079h
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19428
PNG
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)
Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
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n/an/a 7n/an/an/an/an/an/a



MethylGene Inc



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5543-6 (2007)


Article DOI: 10.1021/jm701079h
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19428
PNG
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)
Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
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n/an/a 9n/an/an/an/an/an/a



MethylGene Inc



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5543-6 (2007)


Article DOI: 10.1021/jm701079h
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM19428
PNG
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)
Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
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n/an/a 400n/an/an/an/an/an/a



MethylGene Inc



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5543-6 (2007)


Article DOI: 10.1021/jm701079h
More data for this
Ligand-Target Pair
Histone Deacetylase 6 (HDAC6)


(Mus musculus)
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 81n/an/an/an/a8.037



Nagoya City University



Assay Description
The enzyme activity was assayed using recombinant HDAC and [3H] acetyl-labeled histones as substrate. The released [3H]acetic acid was extracted and ...


J Med Chem 50: 5425-38 (2007)


Article DOI: 10.1021/jm7009217
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 21n/an/an/an/a8.037



Nagoya City University



Assay Description
The enzyme activity was assayed using recombinant HDAC and [3H] acetyl-labeled histones as substrate. The released [3H]acetic acid was extracted and ...


J Med Chem 50: 5425-38 (2007)


Article DOI: 10.1021/jm7009217
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 34n/an/an/an/an/an/a



Nagoya City University



Assay Description
The enzyme activity was assayed using recombinant HDAC and [3H] acetyl-labeled histones as substrate. The released [3H]acetic acid was extracted and ...


J Med Chem 50: 5425-38 (2007)


Article DOI: 10.1021/jm7009217
More data for this
Ligand-Target Pair
Histone Deacetylase 6 (HDAC6)


(Mus musculus)
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 196n/an/an/an/a8.037



University of Southampton



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5720-5726 (2007)


Article DOI: 10.1021/jm0703800
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 775n/an/an/an/a8.037



University of Southampton



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5720-5726 (2007)


Article DOI: 10.1021/jm0703800
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 19n/an/an/an/a8.037



Kyushu Institute of Technology



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


Bioorg Med Chem 14: 3438-46 (2006)


Article DOI: 10.1016/j.bmc.2005.12.063
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 20n/an/an/an/a8.037



Kyushu Institute of Technology



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


Bioorg Med Chem 14: 3438-46 (2006)


Article DOI: 10.1016/j.bmc.2005.12.063
More data for this
Ligand-Target Pair
Histone Deacetylase 6 (HDAC6)


(Mus musculus)
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 28n/an/an/an/a8.037



Kyushu Institute of Technology



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


Bioorg Med Chem 14: 3438-46 (2006)


Article DOI: 10.1016/j.bmc.2005.12.063
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 68n/an/an/an/a7.525



University of Illinois at Chicago



Assay Description
The inhibitory effects of compounds on histone deacetylase (HDAC) activity were determined using a fluorescence-based assay with electrophoretic sepa...


J Med Chem 51: 3437-48 (2008)


Article DOI: 10.1021/jm701606b
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 4n/an/an/an/a7.525



University of Illinois at Chicago



Assay Description
The inhibitory effects of compounds on histone deacetylase (HDAC) activity were determined using a fluorescence-based assay with electrophoretic sepa...


J Med Chem 51: 3437-48 (2008)


Article DOI: 10.1021/jm701606b
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/a7.525



University of Illinois at Chicago



Assay Description
The inhibitory effects of compounds on histone deacetylase (HDAC) activity were determined using a fluorescence-based assay with electrophoretic sepa...


J Med Chem 51: 3437-48 (2008)


Article DOI: 10.1021/jm701606b
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 14n/an/an/an/a7.525



University of Illinois at Chicago



Assay Description
The inhibitory effects of compounds on histone deacetylase (HDAC) activity were determined using a fluorescence-based assay with electrophoretic sepa...


J Med Chem 51: 3437-48 (2008)


Article DOI: 10.1021/jm701606b
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 48n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
The inhibitory effects of compounds on histone deacetylase (HDAC) activity were determined using a fluorescence-based assay with electrophoretic sepa...


J Med Chem 51: 3437-48 (2008)


Article DOI: 10.1021/jm701606b
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 2n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
The inhibitory effects of compounds on histone deacetylase (HDAC) activity were determined using a fluorescence-based assay with electrophoretic sepa...


J Med Chem 51: 3437-48 (2008)


Article DOI: 10.1021/jm701606b
More data for this
Ligand-Target Pair
Histone deacetylase 8


(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 1.52E+3n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
The inhibitory effects of compounds on histone deacetylase (HDAC) activity were determined using a fluorescence-based assay with electrophoretic sepa...


J Med Chem 51: 3437-48 (2008)


Article DOI: 10.1021/jm701606b
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 1.38E+3n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
The inhibitory effects of compounds on histone deacetylase (HDAC) activity were determined using a fluorescence-based assay with electrophoretic sepa...


J Med Chem 51: 3437-48 (2008)


Article DOI: 10.1021/jm701606b
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 5n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
The inhibitory effects of compounds on histone deacetylase (HDAC) activity were determined using a fluorescence-based assay with electrophoretic sepa...


J Med Chem 51: 3437-48 (2008)


Article DOI: 10.1021/jm701606b
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



University of Illinois at Chicago



Assay Description
The inhibitory effects of compounds on histone deacetylase (HDAC) activity were determined using a fluorescence-based assay with electrophoretic sepa...


J Med Chem 51: 3437-48 (2008)


Article DOI: 10.1021/jm701606b
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 1n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
The inhibitory effects of compounds on histone deacetylase (HDAC) activity were determined using a fluorescence-based assay with electrophoretic sepa...


J Med Chem 51: 3437-48 (2008)


Article DOI: 10.1021/jm701606b
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a 150n/an/an/an/a8.037



MethylGene Inc.



Assay Description
The HDAC enzyme in vitro assay was based on a homogeneous fluorescence release assay. Purified recombinant HDAC enzymes were incubated with compounds...


J Med Chem 51: 4072-5 (2008)


Article DOI: 10.1021/jm800251w
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a 290n/an/an/an/a8.037



MethylGene Inc.



Assay Description
The HDAC enzyme in vitro assay was based on a homogeneous fluorescence release assay. Purified recombinant HDAC enzymes were incubated with compounds...


J Med Chem 51: 4072-5 (2008)


Article DOI: 10.1021/jm800251w
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a 1.66E+3n/an/an/an/a8.037



MethylGene Inc.



Assay Description
The HDAC enzyme in vitro assay was based on a homogeneous fluorescence release assay. Purified recombinant HDAC enzymes were incubated with compounds...


J Med Chem 51: 4072-5 (2008)


Article DOI: 10.1021/jm800251w
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a 590n/an/an/an/a8.037



MethylGene Inc.



Assay Description
The HDAC enzyme in vitro assay was based on a homogeneous fluorescence release assay. Purified recombinant HDAC enzymes were incubated with compounds...


J Med Chem 51: 4072-5 (2008)


Article DOI: 10.1021/jm800251w
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a>1.00E+4n/an/an/an/a8.037



MethylGene Inc.



Assay Description
The HDAC enzyme in vitro assay was based on a homogeneous fluorescence release assay. Purified recombinant HDAC enzymes were incubated with compounds...


J Med Chem 51: 4072-5 (2008)


Article DOI: 10.1021/jm800251w
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a>1.00E+4n/an/an/an/a8.037



MethylGene Inc.



Assay Description
The HDAC enzyme in vitro assay was based on a homogeneous fluorescence release assay. Purified recombinant HDAC enzymes were incubated with compounds...


J Med Chem 51: 4072-5 (2008)


Article DOI: 10.1021/jm800251w
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a>1.00E+4n/an/an/an/a8.037



MethylGene Inc.



Assay Description
The HDAC enzyme in vitro assay was based on a homogeneous fluorescence release assay. Purified recombinant HDAC enzymes were incubated with compounds...


J Med Chem 51: 4072-5 (2008)


Article DOI: 10.1021/jm800251w
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a>1.00E+4n/an/an/an/a8.037



MethylGene Inc.



Assay Description
The HDAC enzyme in vitro assay was based on a homogeneous fluorescence release assay. Purified recombinant HDAC enzymes were incubated with compounds...


J Med Chem 51: 4072-5 (2008)


Article DOI: 10.1021/jm800251w
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a>1.00E+4n/an/an/an/a8.037



MethylGene Inc.



Assay Description
The HDAC enzyme in vitro assay was based on a homogeneous fluorescence release assay. Purified recombinant HDAC enzymes were incubated with compounds...


J Med Chem 51: 4072-5 (2008)


Article DOI: 10.1021/jm800251w
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 11n/an/an/an/a7.523



GSK



Assay Description
Assays were performed in 96-well microtiter plates in reaction buffer containing biotinylated substrate, ATP/[gamma-33P]ATP, and purified kinase in t...


Proc Natl Acad Sci U S A 105: 2773-8 (2008)


Article DOI: 10.1073/pnas.0708281105
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 9n/an/an/an/a7.523



GSK



Assay Description
Assays were performed in 96-well microtiter plates in reaction buffer containing biotinylated substrate, ATP/[gamma-33P]ATP, and purified kinase in t...


Proc Natl Acad Sci U S A 105: 2773-8 (2008)


Article DOI: 10.1073/pnas.0708281105
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 367n/an/an/an/a7.523



GSK



Assay Description
Assays were performed in 96-well microtiter plates in reaction buffer containing biotinylated substrate, ATP/[gamma-33P]ATP, and purified kinase in t...


Proc Natl Acad Sci U S A 105: 2773-8 (2008)


Article DOI: 10.1073/pnas.0708281105
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 65n/an/an/an/a8.037



Georgia Institute of Technology



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


J Med Chem 52: 456-68 (2009)


Article DOI: 10.1021/jm801128g
More data for this
Ligand-Target Pair
Histone deacetylase 8


(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 1.86E+3n/an/an/an/an/a25



Georgia Institute of Technology



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


J Med Chem 52: 456-68 (2009)


Article DOI: 10.1021/jm801128g
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 30n/an/an/an/a8.037



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


J Med Chem 51: 2350-3 (2008)


Article DOI: 10.1021/jm800079s
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | US97966...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a 120n/an/an/an/a8.037



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


J Med Chem 51: 2350-3 (2008)


Article DOI: 10.1021/jm800079s
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 82n/an/an/an/a8.037



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


J Med Chem 51: 2350-3 (2008)


Article DOI: 10.1021/jm800079s
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | US97966...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a 250n/an/an/an/a8.037



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


J Med Chem 51: 2350-3 (2008)


Article DOI: 10.1021/jm800079s
More data for this
Ligand-Target Pair
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Activity Spreadsheet -- ITC Data from BindingDB

Found 5 hits for monomerid = 5445,19149,19410,19423,19422,19426,19428,19130,22449,24622,24624,25150,26109,29589,36184
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Methyl-accepting chemotaxis protein (McpS)

(Pseudomonas putida (Arthrobacter siderocapsulatus))
BDBM26109
JPEG
(Butyrate | butanoic acid | butanoic acid, 4)
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-5.412.80-7.884.04n/a20



CSIC





J Biol Chem 285: 23126-36 (2010)

BDBM11
JPEG
BDBM36184
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
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PC cid
PC sid
-3.60-0.783-2.812.646.9025



NIST





J Phys Chem B 101: 87-100 (1997)

Histone deacetylase 1/3/5/8

(Homo sapiens (Human))
BDBM19149
JPEG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
DrugBank
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PDB
CHEBI
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PC cid
PC sid
PDB
-8.362.42-10.96.13n/a25



North Dakota State University





Biochemistry 52: 8139-49 (2013)

Histone deacetylase 1/3/5/8

(Homo sapiens (Human))
BDBM19130
JPEG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
DrugBank
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-8.600.214-8.846.31n/a25



North Dakota State University





Biochemistry 52: 8139-49 (2013)

Histone deacetylase 8 (HDAC8)

(Homo sapiens (Human))
BDBM19149
JPEG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
DrugBank
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CHEBI
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PC sid
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-8.360.0519-8.966.347.5-248



North Dakota State University





Biochemistry 53: 7445-58 (2014)