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PubMed code 25455492

Compile data set for download or QSAR
Found 22 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))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
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/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 7.40n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
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/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 7.5n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cell extract after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
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/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 8.20n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
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/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 28n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50036932
PNG
(CHEMBL1478023 | US11866416, Compound SN-II-118)
Show SMILES Oc1ccc(\C=C2/Oc3ccccc3C2=O)cc1O
Show InChI InChI=1S/C15H10O4/c16-11-6-5-9(7-12(11)17)8-14-15(18)10-3-1-2-4-13(10)19-14/h1-8,16-17H/b14-8-
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n/an/a 5.10E+3n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50036932
PNG
(CHEMBL1478023 | US11866416, Compound SN-II-118)
Show SMILES Oc1ccc(\C=C2/Oc3ccccc3C2=O)cc1O
Show InChI InChI=1S/C15H10O4/c16-11-6-5-9(7-12(11)17)8-14-15(18)10-3-1-2-4-13(10)19-14/h1-8,16-17H/b14-8-
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n/an/a 8.20E+3n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cell extract after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50036932
PNG
(CHEMBL1478023 | US11866416, Compound SN-II-118)
Show SMILES Oc1ccc(\C=C2/Oc3ccccc3C2=O)cc1O
Show InChI InChI=1S/C15H10O4/c16-11-6-5-9(7-12(11)17)8-14-15(18)10-3-1-2-4-13(10)19-14/h1-8,16-17H/b14-8-
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n/an/a 1.14E+4n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50036880
PNG
(CHEMBL199974)
Show SMILES Oc1ccc(\C=C2/Oc3ccccc3C2=O)cc1
Show InChI InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)9-14-15(17)12-3-1-2-4-13(12)18-14/h1-9,16H/b14-9-
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n/an/a 1.26E+4n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cell extract after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50036933
PNG
(CHEMBL3355256)
Show SMILES Oc1cccc(\C=C2/Oc3ccccc3C2=O)c1O
Show InChI InChI=1S/C15H10O4/c16-11-6-3-4-9(14(11)17)8-13-15(18)10-5-1-2-7-12(10)19-13/h1-8,16-17H/b13-8-
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n/an/a 1.64E+4n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50439491
PNG
(AUREUSIDIN)
Show SMILES Oc1cc2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4-
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n/an/a 1.85E+4n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cell extract after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50036933
PNG
(CHEMBL3355256)
Show SMILES Oc1cccc(\C=C2/Oc3ccccc3C2=O)c1O
Show InChI InChI=1S/C15H10O4/c16-11-6-3-4-9(14(11)17)8-13-15(18)10-5-1-2-7-12(10)19-13/h1-8,16-17H/b13-8-
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n/an/a 1.86E+4n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cell extract after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50036933
PNG
(CHEMBL3355256)
Show SMILES Oc1cccc(\C=C2/Oc3ccccc3C2=O)c1O
Show InChI InChI=1S/C15H10O4/c16-11-6-3-4-9(14(11)17)8-13-15(18)10-5-1-2-7-12(10)19-13/h1-8,16-17H/b13-8-
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n/an/a 2.10E+4n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036933
PNG
(CHEMBL3355256)
Show SMILES Oc1cccc(\C=C2/Oc3ccccc3C2=O)c1O
Show InChI InChI=1S/C15H10O4/c16-11-6-3-4-9(14(11)17)8-13-15(18)10-5-1-2-7-12(10)19-13/h1-8,16-17H/b13-8-
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n/an/a 2.69E+4n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036932
PNG
(CHEMBL1478023 | US11866416, Compound SN-II-118)
Show SMILES Oc1ccc(\C=C2/Oc3ccccc3C2=O)cc1O
Show InChI InChI=1S/C15H10O4/c16-11-6-5-9(7-12(11)17)8-14-15(18)10-3-1-2-4-13(10)19-14/h1-8,16-17H/b14-8-
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n/an/a 2.69E+4n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50439491
PNG
(AUREUSIDIN)
Show SMILES Oc1cc2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4-
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n/an/a 3.80E+4n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50439491
PNG
(AUREUSIDIN)
Show SMILES Oc1cc2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4-
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n/an/a 3.89E+4n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50036934
PNG
(3'',4,4'',6-Tetra(Methoxymethyl)-Aurone | CHEMBL59...)
Show SMILES COCOc1cc2O\C(=C/c3ccc(OCOC)c(OCOC)c3)C(=O)c2c(OCOC)c1
Show InChI InChI=1S/C23H26O10/c1-25-11-29-16-9-19(32-14-28-4)22-20(10-16)33-21(23(22)24)8-15-5-6-17(30-12-26-2)18(7-15)31-13-27-3/h5-10H,11-14H2,1-4H3/b21-8-
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n/an/a 4.00E+4n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cell extract after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50439491
PNG
(AUREUSIDIN)
Show SMILES Oc1cc2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4-
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n/an/a 4.85E+4n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50036936
PNG
(3'',4''-Dimethoxy-Aurone | 3',4'-DIMETHOXY-AURONE ...)
Show SMILES COc1ccc(\C=C2/Oc3ccccc3C2=O)cc1OC
Show InChI InChI=1S/C17H14O4/c1-19-14-8-7-11(9-15(14)20-2)10-16-17(18)12-5-3-4-6-13(12)21-16/h3-10H,1-2H3/b16-10-
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n/an/a 7.10E+4n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cell extract after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50036880
PNG
(CHEMBL199974)
Show SMILES Oc1ccc(\C=C2/Oc3ccccc3C2=O)cc1
Show InChI InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)9-14-15(17)12-3-1-2-4-13(12)18-14/h1-9,16H/b14-9-
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n/an/a 1.01E+5n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50036880
PNG
(CHEMBL199974)
Show SMILES Oc1ccc(\C=C2/Oc3ccccc3C2=O)cc1
Show InChI InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)9-14-15(17)12-3-1-2-4-13(12)18-14/h1-9,16H/b14-9-
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n/an/a 1.29E+5n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036880
PNG
(CHEMBL199974)
Show SMILES Oc1ccc(\C=C2/Oc3ccccc3C2=O)cc1
Show InChI InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)9-14-15(17)12-3-1-2-4-13(12)18-14/h1-9,16H/b14-9-
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Article
PubMed
n/an/a 1.36E+5n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 5497-501 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.019
BindingDB Entry DOI: 10.7270/Q2X3502T
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%