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PubMed code 17588744

Compile data set for download or QSAR
Found 18 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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 16n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


Bioorg Med Chem Lett 17: 4895-900 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.038
BindingDB Entry DOI: 10.7270/Q2SF2VW0
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 29n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4


Bioorg Med Chem Lett 17: 4895-900 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.038
BindingDB Entry DOI: 10.7270/Q2SF2VW0
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 53n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6


Bioorg Med Chem Lett 17: 4895-900 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.038
BindingDB Entry DOI: 10.7270/Q2SF2VW0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50216518
PNG
(3-(2-(4-(pyridin-3-yl)benzyl)-3-oxoisoindolin-5-yl...)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc3ccc(cc3)-c3cccnc3)C(=O)c2c1
Show InChI InChI=1S/C23H19N3O3/c27-22(25-29)10-6-16-3-9-20-15-26(23(28)21(20)12-16)14-17-4-7-18(8-5-17)19-2-1-11-24-13-19/h1-13,29H,14-15H2,(H,25,27)/b10-6+
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n/an/a 56n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4


Bioorg Med Chem Lett 17: 4895-900 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.038
BindingDB Entry DOI: 10.7270/Q2SF2VW0
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50216518
PNG
(3-(2-(4-(pyridin-3-yl)benzyl)-3-oxoisoindolin-5-yl...)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc3ccc(cc3)-c3cccnc3)C(=O)c2c1
Show InChI InChI=1S/C23H19N3O3/c27-22(25-29)10-6-16-3-9-20-15-26(23(28)21(20)12-16)14-17-4-7-18(8-5-17)19-2-1-11-24-13-19/h1-13,29H,14-15H2,(H,25,27)/b10-6+
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n/an/a 92n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


Bioorg Med Chem Lett 17: 4895-900 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.038
BindingDB Entry DOI: 10.7270/Q2SF2VW0
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50216517
PNG
(3-(2-biphenyl-4-ylmethyl-3-oxo-2,3-dihydro-1H-isoi...)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc3ccc(cc3)-c3ccccc3)C(=O)c2c1
Show InChI InChI=1S/C24H20N2O3/c27-23(25-29)13-9-17-6-12-21-16-26(24(28)22(21)14-17)15-18-7-10-20(11-8-18)19-4-2-1-3-5-19/h1-14,29H,15-16H2,(H,25,27)/b13-9+
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n/an/a 98n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4


Bioorg Med Chem Lett 17: 4895-900 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.038
BindingDB Entry DOI: 10.7270/Q2SF2VW0
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50216519
PNG
(3-(2-(4-tert-butylbenzyl)-3-oxoisoindolin-5-yl)-N-...)
Show SMILES CC(C)(C)c1ccc(CN2Cc3ccc(\C=C\C(=O)NO)cc3C2=O)cc1
Show InChI InChI=1S/C22H24N2O3/c1-22(2,3)18-9-5-16(6-10-18)13-24-14-17-8-4-15(7-11-20(25)23-27)12-19(17)21(24)26/h4-12,27H,13-14H2,1-3H3,(H,23,25)/b11-7+
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n/an/a 180n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4


Bioorg Med Chem Lett 17: 4895-900 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.038
BindingDB Entry DOI: 10.7270/Q2SF2VW0
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50216517
PNG
(3-(2-biphenyl-4-ylmethyl-3-oxo-2,3-dihydro-1H-isoi...)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc3ccc(cc3)-c3ccccc3)C(=O)c2c1
Show InChI InChI=1S/C24H20N2O3/c27-23(25-29)13-9-17-6-12-21-16-26(24(28)22(21)14-17)15-18-7-10-20(11-8-18)19-4-2-1-3-5-19/h1-14,29H,15-16H2,(H,25,27)/b13-9+
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n/an/a 220n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


Bioorg Med Chem Lett 17: 4895-900 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.038
BindingDB Entry DOI: 10.7270/Q2SF2VW0
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50216515
PNG
(3-(2-benzyl-3-oxoisoindolin-5-yl)-N-hydroxyacrylam...)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc3ccccc3)C(=O)c2c1
Show InChI InChI=1S/C18H16N2O3/c21-17(19-23)9-7-13-6-8-15-12-20(18(22)16(15)10-13)11-14-4-2-1-3-5-14/h1-10,23H,11-12H2,(H,19,21)/b9-7+
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n/an/a 220n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4


Bioorg Med Chem Lett 17: 4895-900 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.038
BindingDB Entry DOI: 10.7270/Q2SF2VW0
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50216515
PNG
(3-(2-benzyl-3-oxoisoindolin-5-yl)-N-hydroxyacrylam...)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc3ccccc3)C(=O)c2c1
Show InChI InChI=1S/C18H16N2O3/c21-17(19-23)9-7-13-6-8-15-12-20(18(22)16(15)10-13)11-14-4-2-1-3-5-14/h1-10,23H,11-12H2,(H,19,21)/b9-7+
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n/an/a 230n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6


Bioorg Med Chem Lett 17: 4895-900 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.038
BindingDB Entry DOI: 10.7270/Q2SF2VW0
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50216519
PNG
(3-(2-(4-tert-butylbenzyl)-3-oxoisoindolin-5-yl)-N-...)
Show SMILES CC(C)(C)c1ccc(CN2Cc3ccc(\C=C\C(=O)NO)cc3C2=O)cc1
Show InChI InChI=1S/C22H24N2O3/c1-22(2,3)18-9-5-16(6-10-18)13-24-14-17-8-4-15(7-11-20(25)23-27)12-19(17)21(24)26/h4-12,27H,13-14H2,1-3H3,(H,23,25)/b11-7+
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n/an/a 230n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


Bioorg Med Chem Lett 17: 4895-900 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.038
BindingDB Entry DOI: 10.7270/Q2SF2VW0
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50216515
PNG
(3-(2-benzyl-3-oxoisoindolin-5-yl)-N-hydroxyacrylam...)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc3ccccc3)C(=O)c2c1
Show InChI InChI=1S/C18H16N2O3/c21-17(19-23)9-7-13-6-8-15-12-20(18(22)16(15)10-13)11-14-4-2-1-3-5-14/h1-10,23H,11-12H2,(H,19,21)/b9-7+
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n/an/a 250n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


Bioorg Med Chem Lett 17: 4895-900 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.038
BindingDB Entry DOI: 10.7270/Q2SF2VW0
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50216518
PNG
(3-(2-(4-(pyridin-3-yl)benzyl)-3-oxoisoindolin-5-yl...)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc3ccc(cc3)-c3cccnc3)C(=O)c2c1
Show InChI InChI=1S/C23H19N3O3/c27-22(25-29)10-6-16-3-9-20-15-26(23(28)21(20)12-16)14-17-4-7-18(8-5-17)19-2-1-11-24-13-19/h1-13,29H,14-15H2,(H,25,27)/b10-6+
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n/an/a 280n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6


Bioorg Med Chem Lett 17: 4895-900 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.038
BindingDB Entry DOI: 10.7270/Q2SF2VW0
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50216517
PNG
(3-(2-biphenyl-4-ylmethyl-3-oxo-2,3-dihydro-1H-isoi...)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc3ccc(cc3)-c3ccccc3)C(=O)c2c1
Show InChI InChI=1S/C24H20N2O3/c27-23(25-29)13-9-17-6-12-21-16-26(24(28)22(21)14-17)15-18-7-10-20(11-8-18)19-4-2-1-3-5-19/h1-14,29H,15-16H2,(H,25,27)/b13-9+
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n/an/a 750n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6


Bioorg Med Chem Lett 17: 4895-900 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.038
BindingDB Entry DOI: 10.7270/Q2SF2VW0
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50216519
PNG
(3-(2-(4-tert-butylbenzyl)-3-oxoisoindolin-5-yl)-N-...)
Show SMILES CC(C)(C)c1ccc(CN2Cc3ccc(\C=C\C(=O)NO)cc3C2=O)cc1
Show InChI InChI=1S/C22H24N2O3/c1-22(2,3)18-9-5-16(6-10-18)13-24-14-17-8-4-15(7-11-20(25)23-27)12-19(17)21(24)26/h4-12,27H,13-14H2,1-3H3,(H,23,25)/b11-7+
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n/an/a 990n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6


Bioorg Med Chem Lett 17: 4895-900 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.038
BindingDB Entry DOI: 10.7270/Q2SF2VW0
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50216516
PNG
(3-(2-(4-(pyridin-4-yl)benzyl)-3-oxoisoindolin-5-yl...)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc3ccc(cc3)-c3ccncc3)C(=O)c2c1
Show InChI InChI=1S/C23H19N3O3/c27-22(25-29)8-4-16-1-7-20-15-26(23(28)21(20)13-16)14-17-2-5-18(6-3-17)19-9-11-24-12-10-19/h1-13,29H,14-15H2,(H,25,27)/b8-4+
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n/an/a 2.10E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4


Bioorg Med Chem Lett 17: 4895-900 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.038
BindingDB Entry DOI: 10.7270/Q2SF2VW0
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50216516
PNG
(3-(2-(4-(pyridin-4-yl)benzyl)-3-oxoisoindolin-5-yl...)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc3ccc(cc3)-c3ccncc3)C(=O)c2c1
Show InChI InChI=1S/C23H19N3O3/c27-22(25-29)8-4-16-1-7-20-15-26(23(28)21(20)13-16)14-17-2-5-18(6-3-17)19-9-11-24-12-10-19/h1-13,29H,14-15H2,(H,25,27)/b8-4+
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n/an/a 3.30E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


Bioorg Med Chem Lett 17: 4895-900 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.038
BindingDB Entry DOI: 10.7270/Q2SF2VW0
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50216516
PNG
(3-(2-(4-(pyridin-4-yl)benzyl)-3-oxoisoindolin-5-yl...)
Show SMILES ONC(=O)\C=C\c1ccc2CN(Cc3ccc(cc3)-c3ccncc3)C(=O)c2c1
Show InChI InChI=1S/C23H19N3O3/c27-22(25-29)8-4-16-1-7-20-15-26(23(28)21(20)13-16)14-17-2-5-18(6-3-17)19-9-11-24-12-10-19/h1-13,29H,14-15H2,(H,25,27)/b8-4+
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n/an/a 1.50E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6


Bioorg Med Chem Lett 17: 4895-900 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.038
BindingDB Entry DOI: 10.7270/Q2SF2VW0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%