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PubMed code 18060775

Compile data set for download or QSAR
Found 67 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 2


(Homo sapiens (Human))
BDBM19412
PNG
(CHEMBL235674 | benzamide-type inhibitor, 4 | pyrid...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1)-c1cccs1
Show InChI InChI=1S/C25H22N4O3S/c26-21-10-9-20(23-4-2-12-33-23)13-22(21)29-24(30)19-7-5-17(6-8-19)15-28-25(31)32-16-18-3-1-11-27-14-18/h1-14H,15-16,26H2,(H,28,31)(H,29,30)
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC2


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50229197
PNG
(CHEMBL399494 | US9096559, 16 | ethyl 4-((2-amino-5...)
Show SMILES CCOC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C21H21N3O3S/c1-2-27-21(26)23-13-14-5-7-15(8-6-14)20(25)24-18-12-16(9-10-17(18)22)19-4-3-11-28-19/h3-12H,2,13,22H2,1H3,(H,23,26)(H,24,25)
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50229204
PNG
(CHEMBL253870 | US9096559, 14b | [4-(4-amino-biphen...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2ccccn2)cc1)-c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c28-24-14-13-22(20-6-2-1-3-7-20)16-25(24)31-26(32)21-11-9-19(10-12-21)17-30-27(33)34-18-23-8-4-5-15-29-23/h1-16H,17-18,28H2,(H,30,33)(H,31,32)
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50229194
PNG
(CHEMBL251819 | N-(2-amino-5-(thiophen-2-yl)phenyl)...)
Show SMILES CCC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C21H21N3O2S/c1-2-20(25)23-13-14-5-7-15(8-6-14)21(26)24-18-12-16(9-10-17(18)22)19-4-3-11-27-19/h3-12H,2,13,22H2,1H3,(H,23,25)(H,24,26)
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50229200
PNG
(CHEMBL251817 | N-(2-amino-5-(thiophen-2-yl)phenyl)...)
Show SMILES CCCC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C22H23N3O2S/c1-2-4-21(26)24-14-15-6-8-16(9-7-15)22(27)25-19-13-17(10-11-18(19)23)20-5-3-12-28-20/h3,5-13H,2,4,14,23H2,1H3,(H,24,26)(H,25,27)
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50229201
PNG
(CHEMBL253226 | N-(4-amino-biphenyl-3-yl)-4-(butyry...)
Show SMILES CCCC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1ccccc1
Show InChI InChI=1S/C24H25N3O2/c1-2-6-23(28)26-16-17-9-11-19(12-10-17)24(29)27-22-15-20(13-14-21(22)25)18-7-4-3-5-8-18/h3-5,7-15H,2,6,16,25H2,1H3,(H,26,28)(H,27,29)
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50229193
PNG
(CHEMBL400721 | US9096559, 17 | methyl 4-((2-amino-...)
Show SMILES COC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C20H19N3O3S/c1-26-20(25)22-12-13-4-6-14(7-5-13)19(24)23-17-11-15(8-9-16(17)21)18-3-2-10-27-18/h2-11H,12,21H2,1H3,(H,22,25)(H,23,24)
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50229195
PNG
(CHEMBL398617 | N-(4-amino-biphenyl-3-yl)-4-(propio...)
Show SMILES CCC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1ccccc1
Show InChI InChI=1S/C23H23N3O2/c1-2-22(27)25-15-16-8-10-18(11-9-16)23(28)26-21-14-19(12-13-20(21)24)17-6-4-3-5-7-17/h3-14H,2,15,24H2,1H3,(H,25,27)(H,26,28)
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50229189
PNG
(CHEMBL253868 | US9096559, 2a | [4-(4-amino-bipheny...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1)-c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c28-24-13-12-23(21-6-2-1-3-7-21)15-25(24)31-26(32)22-10-8-19(9-11-22)17-30-27(33)34-18-20-5-4-14-29-16-20/h1-16H,17-18,28H2,(H,30,33)(H,31,32)
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50229192
PNG
(CHEMBL398420 | US9096559, 14f | US9096559, 9 | [4-...)
Show SMILES COC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1ccccc1
Show InChI InChI=1S/C22H21N3O3/c1-28-22(27)24-14-15-7-9-17(10-8-15)21(26)25-20-13-18(11-12-19(20)23)16-5-3-2-4-6-16/h2-13H,14,23H2,1H3,(H,24,27)(H,25,26)
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50229190
PNG
(CHEMBL253869 | N-(4-amino-biphenyl-3-yl)-4-[(3-pyr...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)CCc2cccnc2)cc1)-c1ccccc1
Show InChI InChI=1S/C28H26N4O2/c29-25-14-13-24(22-6-2-1-3-7-22)17-26(25)32-28(34)23-11-8-21(9-12-23)19-31-27(33)15-10-20-5-4-16-30-18-20/h1-9,11-14,16-18H,10,15,19,29H2,(H,31,33)(H,32,34)
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50229202
PNG
(CHEMBL400046 | US9096559, 10 | US9096559, 14e | [4...)
Show SMILES CCOC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1ccccc1
Show InChI InChI=1S/C23H23N3O3/c1-2-29-23(28)25-15-16-8-10-18(11-9-16)22(27)26-21-14-19(12-13-20(21)24)17-6-4-3-5-7-17/h3-14H,2,15,24H2,1H3,(H,25,28)(H,26,27)
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50229203
PNG
(CHEMBL400929 | N-(2-amino-5-(thiophen-2-yl)phenyl)...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)C2CCCCC2)cc1)-c1cccs1
Show InChI InChI=1S/C25H27N3O2S/c26-21-13-12-20(23-7-4-14-31-23)15-22(21)28-25(30)19-10-8-17(9-11-19)16-27-24(29)18-5-2-1-3-6-18/h4,7-15,18H,1-3,5-6,16,26H2,(H,27,29)(H,28,30)
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50229192
PNG
(CHEMBL398420 | US9096559, 14f | US9096559, 9 | [4-...)
Show SMILES COC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1ccccc1
Show InChI InChI=1S/C22H21N3O3/c1-28-22(27)24-14-15-7-9-17(10-8-15)21(26)25-20-13-18(11-12-19(20)23)16-5-3-2-4-6-16/h2-13H,14,23H2,1H3,(H,24,27)(H,25,26)
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC2


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50229198
PNG
(CHEMBL400044 | US9096559, 14 | [4-(4-amino-bipheny...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)Oc2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C27H23N3O3/c28-24-16-15-22(20-7-3-1-4-8-20)17-25(24)30-26(31)21-13-11-19(12-14-21)18-29-27(32)33-23-9-5-2-6-10-23/h1-17H,18,28H2,(H,29,32)(H,30,31)
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50229191
PNG
(CHEMBL252409 | US9096559, 15 | [4-(4-amino-bipheny...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C28H25N3O3/c29-25-16-15-24(22-9-5-2-6-10-22)17-26(25)31-27(32)23-13-11-20(12-14-23)18-30-28(33)34-19-21-7-3-1-4-8-21/h1-17H,18-19,29H2,(H,30,33)(H,31,32)
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n/an/a 17n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50229196
PNG
(CHEMBL253227 | N-(4-amino-biphenyl-3-yl)-4-[(cyclo...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)C2CCCCC2)cc1)-c1ccccc1
Show InChI InChI=1S/C27H29N3O2/c28-24-16-15-23(20-7-3-1-4-8-20)17-25(24)30-27(32)22-13-11-19(12-14-22)18-29-26(31)21-9-5-2-6-10-21/h1,3-4,7-8,11-17,21H,2,5-6,9-10,18,28H2,(H,29,31)(H,30,32)
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
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 30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
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 38n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50229197
PNG
(CHEMBL399494 | US9096559, 16 | ethyl 4-((2-amino-5...)
Show SMILES CCOC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C21H21N3O3S/c1-2-27-21(26)23-13-14-5-7-15(8-6-14)20(25)24-18-12-16(9-10-17(18)22)19-4-3-11-28-19/h3-12H,2,13,22H2,1H3,(H,23,26)(H,24,25)
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n/an/a 71n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC2


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50229189
PNG
(CHEMBL253868 | US9096559, 2a | [4-(4-amino-bipheny...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1)-c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c28-24-13-12-23(21-6-2-1-3-7-21)15-25(24)31-26(32)22-10-8-19(9-11-22)17-30-27(33)34-18-20-5-4-14-29-16-20/h1-16H,17-18,28H2,(H,30,33)(H,31,32)
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n/an/a 72n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC2


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
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 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50229193
PNG
(CHEMBL400721 | US9096559, 17 | methyl 4-((2-amino-...)
Show SMILES COC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C20H19N3O3S/c1-26-20(25)22-12-13-4-6-14(7-5-13)19(24)23-17-11-15(8-9-16(17)21)18-3-2-10-27-18/h2-11H,12,21H2,1H3,(H,22,25)(H,23,24)
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n/an/a 105n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC2


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
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 125n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
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 170n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC2


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19412
PNG
(CHEMBL235674 | benzamide-type inhibitor, 4 | pyrid...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1)-c1cccs1
Show InChI InChI=1S/C25H22N4O3S/c26-21-10-9-20(23-4-2-12-33-23)13-22(21)29-24(30)19-7-5-17(6-8-19)15-28-25(31)32-16-18-3-1-11-27-14-18/h1-14H,15-16,26H2,(H,28,31)(H,29,30)
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n/an/a 190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50229199
PNG
(CHEMBL398884 | thiophene-2-carboxylic acid (4-hydr...)
Show SMILES Oc1ccc(cc1NC(=O)c1cccs1)-c1ccccc1
Show InChI InChI=1S/C17H13NO2S/c19-15-9-8-13(12-5-2-1-3-6-12)11-14(15)18-17(20)16-7-4-10-21-16/h1-11,19H,(H,18,20)
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n/an/a 210n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
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 340n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC2


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 3


(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 370n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
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 410n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50229199
PNG
(CHEMBL398884 | thiophene-2-carboxylic acid (4-hydr...)
Show SMILES Oc1ccc(cc1NC(=O)c1cccs1)-c1ccccc1
Show InChI InChI=1S/C17H13NO2S/c19-15-9-8-13(12-5-2-1-3-6-12)11-14(15)18-17(20)16-7-4-10-21-16/h1-11,19H,(H,18,20)
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n/an/a 2.81E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50229189
PNG
(CHEMBL253868 | US9096559, 2a | [4-(4-amino-bipheny...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1)-c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c28-24-13-12-23(21-6-2-1-3-7-21)15-25(24)31-26(32)22-10-8-19(9-11-22)17-30-27(33)34-18-20-5-4-14-29-16-20/h1-16H,17-18,28H2,(H,30,33)(H,31,32)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]MK-499 from ERG expressed in HEK293 cells


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50229190
PNG
(CHEMBL253869 | N-(4-amino-biphenyl-3-yl)-4-[(3-pyr...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)CCc2cccnc2)cc1)-c1ccccc1
Show InChI InChI=1S/C28H26N4O2/c29-25-14-13-24(22-6-2-1-3-7-22)17-26(25)32-28(34)23-11-8-21(9-12-23)19-31-27(33)15-10-20-5-4-16-30-18-20/h1-9,11-14,16-18H,10,15,19,29H2,(H,31,33)(H,32,34)
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n/an/a 3.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]MK-499 from ERG expressed in HEK293 cells


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50229189
PNG
(CHEMBL253868 | US9096559, 2a | [4-(4-amino-bipheny...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1)-c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c28-24-13-12-23(21-6-2-1-3-7-21)15-25(24)31-26(32)22-10-8-19(9-11-22)17-30-27(33)34-18-20-5-4-14-29-16-20/h1-16H,17-18,28H2,(H,30,33)(H,31,32)
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n/an/a 6.18E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 8


(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 1.41E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50229189
PNG
(CHEMBL253868 | US9096559, 2a | [4-(4-amino-bipheny...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1)-c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c28-24-13-12-23(21-6-2-1-3-7-21)15-25(24)31-26(32)22-10-8-19(9-11-22)17-30-27(33)34-18-20-5-4-14-29-16-20/h1-16H,17-18,28H2,(H,30,33)(H,31,32)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50229192
PNG
(CHEMBL398420 | US9096559, 14f | US9096559, 9 | [4-...)
Show SMILES COC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1ccccc1
Show InChI InChI=1S/C22H21N3O3/c1-28-22(27)24-14-15-7-9-17(10-8-15)21(26)25-20-13-18(11-12-19(20)23)16-5-3-2-4-6-16/h2-13H,14,23H2,1H3,(H,24,27)(H,25,26)
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n/an/a 2.25E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19412
PNG
(CHEMBL235674 | benzamide-type inhibitor, 4 | pyrid...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1)-c1cccs1
Show InChI InChI=1S/C25H22N4O3S/c26-21-10-9-20(23-4-2-12-33-23)13-22(21)29-24(30)19-7-5-17(6-8-19)15-28-25(31)32-16-18-3-1-11-27-14-18/h1-14H,15-16,26H2,(H,28,31)(H,29,30)
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n/an/a 2.77E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM50229189
PNG
(CHEMBL253868 | US9096559, 2a | [4-(4-amino-bipheny...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1)-c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c28-24-13-12-23(21-6-2-1-3-7-21)15-25(24)31-26(32)22-10-8-19(9-11-22)17-30-27(33)34-18-20-5-4-14-29-16-20/h1-16H,17-18,28H2,(H,30,33)(H,31,32)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC7


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 5


(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>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC5


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 7


(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>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC7


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Histone deacetylase 8


(Homo sapiens (Human))
BDBM19412
PNG
(CHEMBL235674 | benzamide-type inhibitor, 4 | pyrid...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1)-c1cccs1
Show InChI InChI=1S/C25H22N4O3S/c26-21-10-9-20(23-4-2-12-33-23)13-22(21)29-24(30)19-7-5-17(6-8-19)15-28-25(31)32-16-18-3-1-11-27-14-18/h1-14H,15-16,26H2,(H,28,31)(H,29,30)
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n/an/a 3.17E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM50229192
PNG
(CHEMBL398420 | US9096559, 14f | US9096559, 9 | [4-...)
Show SMILES COC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1ccccc1
Show InChI InChI=1S/C22H21N3O3/c1-28-22(27)24-14-15-7-9-17(10-8-15)21(26)25-20-13-18(11-12-19(20)23)16-5-3-2-4-6-16/h2-13H,14,23H2,1H3,(H,24,27)(H,25,26)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC7


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50229192
PNG
(CHEMBL398420 | US9096559, 14f | US9096559, 9 | [4-...)
Show SMILES COC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1ccccc1
Show InChI InChI=1S/C22H21N3O3/c1-28-22(27)24-14-15-7-9-17(10-8-15)21(26)25-20-13-18(11-12-19(20)23)16-5-3-2-4-6-16/h2-13H,14,23H2,1H3,(H,24,27)(H,25,26)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50229197
PNG
(CHEMBL399494 | US9096559, 16 | ethyl 4-((2-amino-5...)
Show SMILES CCOC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C21H21N3O3S/c1-2-27-21(26)23-13-14-5-7-15(8-6-14)20(25)24-18-12-16(9-10-17(18)22)19-4-3-11-28-19/h3-12H,2,13,22H2,1H3,(H,23,26)(H,24,25)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC4


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 5


(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>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC5


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 4


(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>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC4


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50229193
PNG
(CHEMBL400721 | US9096559, 17 | methyl 4-((2-amino-...)
Show SMILES COC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C20H19N3O3S/c1-26-20(25)22-12-13-4-6-14(7-5-13)19(24)23-17-11-15(8-9-16(17)21)18-3-2-10-27-18/h2-11H,12,21H2,1H3,(H,22,25)(H,23,24)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM19412
PNG
(CHEMBL235674 | benzamide-type inhibitor, 4 | pyrid...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1)-c1cccs1
Show InChI InChI=1S/C25H22N4O3S/c26-21-10-9-20(23-4-2-12-33-23)13-22(21)29-24(30)19-7-5-17(6-8-19)15-28-25(31)32-16-18-3-1-11-27-14-18/h1-14H,15-16,26H2,(H,28,31)(H,29,30)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC4


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50229192
PNG
(CHEMBL398420 | US9096559, 14f | US9096559, 9 | [4-...)
Show SMILES COC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1ccccc1
Show InChI InChI=1S/C22H21N3O3/c1-28-22(27)24-14-15-7-9-17(10-8-15)21(26)25-20-13-18(11-12-19(20)23)16-5-3-2-4-6-16/h2-13H,14,23H2,1H3,(H,24,27)(H,25,26)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC4


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50229197
PNG
(CHEMBL399494 | US9096559, 16 | ethyl 4-((2-amino-5...)
Show SMILES CCOC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C21H21N3O3S/c1-2-27-21(26)23-13-14-5-7-15(8-6-14)20(25)24-18-12-16(9-10-17(18)22)19-4-3-11-28-19/h3-12H,2,13,22H2,1H3,(H,23,26)(H,24,25)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50229192
PNG
(CHEMBL398420 | US9096559, 14f | US9096559, 9 | [4-...)
Show SMILES COC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1ccccc1
Show InChI InChI=1S/C22H21N3O3/c1-28-22(27)24-14-15-7-9-17(10-8-15)21(26)25-20-13-18(11-12-19(20)23)16-5-3-2-4-6-16/h2-13H,14,23H2,1H3,(H,24,27)(H,25,26)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50229193
PNG
(CHEMBL400721 | US9096559, 17 | methyl 4-((2-amino-...)
Show SMILES COC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C20H19N3O3S/c1-26-20(25)22-12-13-4-6-14(7-5-13)19(24)23-17-11-15(8-9-16(17)21)18-3-2-10-27-18/h2-11H,12,21H2,1H3,(H,22,25)(H,23,24)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50229189
PNG
(CHEMBL253868 | US9096559, 2a | [4-(4-amino-bipheny...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1)-c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c28-24-13-12-23(21-6-2-1-3-7-21)15-25(24)31-26(32)22-10-8-19(9-11-22)17-30-27(33)34-18-20-5-4-14-29-16-20/h1-16H,17-18,28H2,(H,30,33)(H,31,32)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC5


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50229189
PNG
(CHEMBL253868 | US9096559, 2a | [4-(4-amino-bipheny...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1)-c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c28-24-13-12-23(21-6-2-1-3-7-21)15-25(24)31-26(32)22-10-8-19(9-11-22)17-30-27(33)34-18-20-5-4-14-29-16-20/h1-16H,17-18,28H2,(H,30,33)(H,31,32)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM50229197
PNG
(CHEMBL399494 | US9096559, 16 | ethyl 4-((2-amino-5...)
Show SMILES CCOC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C21H21N3O3S/c1-2-27-21(26)23-13-14-5-7-15(8-6-14)20(25)24-18-12-16(9-10-17(18)22)19-4-3-11-28-19/h3-12H,2,13,22H2,1H3,(H,23,26)(H,24,25)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC7


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50229193
PNG
(CHEMBL400721 | US9096559, 17 | methyl 4-((2-amino-...)
Show SMILES COC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C20H19N3O3S/c1-26-20(25)22-12-13-4-6-14(7-5-13)19(24)23-17-11-15(8-9-16(17)21)18-3-2-10-27-18/h2-11H,12,21H2,1H3,(H,22,25)(H,23,24)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50229197
PNG
(CHEMBL399494 | US9096559, 16 | ethyl 4-((2-amino-5...)
Show SMILES CCOC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C21H21N3O3S/c1-2-27-21(26)23-13-14-5-7-15(8-6-14)20(25)24-18-12-16(9-10-17(18)22)19-4-3-11-28-19/h3-12H,2,13,22H2,1H3,(H,23,26)(H,24,25)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC5


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 6


(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>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50229199
PNG
(CHEMBL398884 | thiophene-2-carboxylic acid (4-hydr...)
Show SMILES Oc1ccc(cc1NC(=O)c1cccs1)-c1ccccc1
Show InChI InChI=1S/C17H13NO2S/c19-15-9-8-13(12-5-2-1-3-6-12)11-14(15)18-17(20)16-7-4-10-21-16/h1-11,19H,(H,18,20)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 7


(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>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC7


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50229192
PNG
(CHEMBL398420 | US9096559, 14f | US9096559, 9 | [4-...)
Show SMILES COC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1ccccc1
Show InChI InChI=1S/C22H21N3O3/c1-28-22(27)24-14-15-7-9-17(10-8-15)21(26)25-20-13-18(11-12-19(20)23)16-5-3-2-4-6-16/h2-13H,14,23H2,1H3,(H,24,27)(H,25,26)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC5


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50229197
PNG
(CHEMBL399494 | US9096559, 16 | ethyl 4-((2-amino-5...)
Show SMILES CCOC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C21H21N3O3S/c1-2-27-21(26)23-13-14-5-7-15(8-6-14)20(25)24-18-12-16(9-10-17(18)22)19-4-3-11-28-19/h3-12H,2,13,22H2,1H3,(H,23,26)(H,24,25)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50229193
PNG
(CHEMBL400721 | US9096559, 17 | methyl 4-((2-amino-...)
Show SMILES COC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C20H19N3O3S/c1-26-20(25)22-12-13-4-6-14(7-5-13)19(24)23-17-11-15(8-9-16(17)21)18-3-2-10-27-18/h2-11H,12,21H2,1H3,(H,22,25)(H,23,24)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC4


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19412
PNG
(CHEMBL235674 | benzamide-type inhibitor, 4 | pyrid...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1)-c1cccs1
Show InChI InChI=1S/C25H22N4O3S/c26-21-10-9-20(23-4-2-12-33-23)13-22(21)29-24(30)19-7-5-17(6-8-19)15-28-25(31)32-16-18-3-1-11-27-14-18/h1-14H,15-16,26H2,(H,28,31)(H,29,30)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50229197
PNG
(CHEMBL399494 | US9096559, 16 | ethyl 4-((2-amino-5...)
Show SMILES CCOC(=O)NCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C21H21N3O3S/c1-2-27-21(26)23-13-14-5-7-15(8-6-14)20(25)24-18-12-16(9-10-17(18)22)19-4-3-11-28-19/h3-12H,2,13,22H2,1H3,(H,23,26)(H,24,25)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
Histone deacetylase 4


(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>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC4


Bioorg Med Chem Lett 18: 726-31 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.047
BindingDB Entry DOI: 10.7270/Q28W3D1M
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%