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Compile Data Set for Download or QSAR

Found 99 hits with Last Name = 'bergman' and Initial = 'ja'   
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 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 1.20n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM337661
PNG
(US9751832, TSA)
Show SMILES ONC(=O)CCCCCC(=O)Nc1ccccc1
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n/an/a 1.20n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50439673
PNG
(CHEMBL2417782)
Show SMILES CC(C)(C)OC(=O)Nc1cccc(c1)-c1csc(NC(=O)CCCCCCC(=O)NO)n1
Show InChI InChI=1S/C22H30N4O5S/c1-22(2,3)31-21(29)23-16-10-8-9-15(13-16)17-14-32-20(24-17)25-18(27)11-6-4-5-7-12-19(28)26-30/h8-10,13-14,30H,4-7,11-12H2,1-3H3,(H,23,29)(H,26,28)(H,24,25,27)
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n/an/a 2n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of His-6-tagged full length HDAC3 (unknown origin) expressed in sf9 cells and co-expressed in SMRT gene (395 to 489) using carboxyfluoresc...


J Med Chem 56: 6297-313 (2013)


Article DOI: 10.1021/jm4001659
BindingDB Entry DOI: 10.7270/Q29G5P7J
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM239060
PNG
(US9409858, 9b | US9751832, Compound 9b)
Show SMILES Cc1ccnc(NC(=O)NCc2ccc(cc2)C(=O)NO)c1
Show InChI InChI=1S/C15H16N4O3/c1-10-6-7-16-13(8-10)18-15(21)17-9-11-2-4-12(5-3-11)14(20)19-22/h2-8,22H,9H2,1H3,(H,19,20)(H2,16,17,18,21)
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n/an/a 2.20n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398725
PNG
(CHEMBL2179249 | US9409858, 5b | US9751832, Compoun...)
Show SMILES COc1ccccc1NC(=O)N(CCCO)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C19H23N3O5/c1-27-17-6-3-2-5-16(17)20-19(25)22(11-4-12-23)13-14-7-9-15(10-8-14)18(24)21-26/h2-3,5-10,23,26H,4,11-13H2,1H3,(H,20,25)(H,21,24)
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n/an/a 2.38n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398725
PNG
(CHEMBL2179249 | US9409858, 5b | US9751832, Compoun...)
Show SMILES COc1ccccc1NC(=O)N(CCCO)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C19H23N3O5/c1-27-17-6-3-2-5-16(17)20-19(25)22(11-4-12-23)13-14-7-9-15(10-8-14)18(24)21-26/h2-3,5-10,23,26H,4,11-13H2,1H3,(H,20,25)(H,21,24)
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n/an/a 2.38n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM337665
PNG
(US9751832, Compound JB7-19)
Show SMILES CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc1ccc2cn[nH]c2c1
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n/an/a 2.54n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
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 5n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM337661
PNG
(US9751832, TSA)
Show SMILES ONC(=O)CCCCCC(=O)Nc1ccccc1
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n/an/a 5n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398716
PNG
(CHEMBL2179618 | US9409858, 5g | US9751832, Compoun...)
Show SMILES CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc1ccccc1
Show InChI InChI=1S/C19H23N3O3/c1-2-3-13-22(19(24)20-17-7-5-4-6-8-17)14-15-9-11-16(12-10-15)18(23)21-25/h4-12,25H,2-3,13-14H2,1H3,(H,20,24)(H,21,23)
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n/an/a 5.02n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398716
PNG
(CHEMBL2179618 | US9409858, 5g | US9751832, Compoun...)
Show SMILES CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc1ccccc1
Show InChI InChI=1S/C19H23N3O3/c1-2-3-13-22(19(24)20-17-7-5-4-6-8-17)14-15-9-11-16(12-10-15)18(23)21-25/h4-12,25H,2-3,13-14H2,1H3,(H,20,24)(H,21,23)
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n/an/a 5.02n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398723
PNG
(CHEMBL2179615 | US9409858, 5d | US9751832, Compoun...)
Show SMILES COc1ccccc1NC(=O)N(CCc1ccc(O)cc1)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C24H25N3O5/c1-32-22-5-3-2-4-21(22)25-24(30)27(15-14-17-8-12-20(28)13-9-17)16-18-6-10-19(11-7-18)23(29)26-31/h2-13,28,31H,14-16H2,1H3,(H,25,30)(H,26,29)
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n/an/a 5.80n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398723
PNG
(CHEMBL2179615 | US9409858, 5d | US9751832, Compoun...)
Show SMILES COc1ccccc1NC(=O)N(CCc1ccc(O)cc1)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C24H25N3O5/c1-32-22-5-3-2-4-21(22)25-24(30)27(15-14-17-8-12-20(28)13-9-17)16-18-6-10-19(11-7-18)23(29)26-31/h2-13,28,31H,14-16H2,1H3,(H,25,30)(H,26,29)
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n/an/a 5.80n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM337666
PNG
(US9751832, Compound JB7-20)
Show SMILES CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc1cccc(c1)N(C)C
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n/an/a 6.12n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM239061
PNG
(US9409858, 9c | US9751832, Compound 9c)
Show SMILES Cc1cc(NC(=O)NCc2ccc(cc2)C(=O)NO)no1
Show InChI InChI=1S/C13H14N4O4/c1-8-6-11(17-21-8)15-13(19)14-7-9-2-4-10(5-3-9)12(18)16-20/h2-6,20H,7H2,1H3,(H,16,18)(H2,14,15,17,19)
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n/an/a 6.90n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM337657
PNG
(US9751832, Compound 9a)
Show SMILES OCc1ccc(NC(=O)NCc2ccc(cc2)C(=O)NO)cc1
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n/an/a 8.30n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398721
PNG
(CHEMBL2179617 | US9409858, 5f | US9751832, Compoun...)
Show SMILES COCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc1ccccc1
Show InChI InChI=1S/C18H21N3O4/c1-25-12-11-21(18(23)19-16-5-3-2-4-6-16)13-14-7-9-15(10-8-14)17(22)20-24/h2-10,24H,11-13H2,1H3,(H,19,23)(H,20,22)
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n/an/a 9.26n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398721
PNG
(CHEMBL2179617 | US9409858, 5f | US9751832, Compoun...)
Show SMILES COCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc1ccccc1
Show InChI InChI=1S/C18H21N3O4/c1-25-12-11-21(18(23)19-16-5-3-2-4-6-16)13-14-7-9-15(10-8-14)17(22)20-24/h2-10,24H,11-13H2,1H3,(H,19,23)(H,20,22)
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n/an/a 9.26n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM337664
PNG
(US9751832, Compound JB6-22)
Show SMILES CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc1ncccn1
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n/an/a 9.76n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398722
PNG
(CHEMBL2179616 | US9409858, 5e | US9751832, Compoun...)
Show SMILES COCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc1ccccc1
Show InChI InChI=1S/C19H23N3O4/c1-26-13-5-12-22(19(24)20-17-6-3-2-4-7-17)14-15-8-10-16(11-9-15)18(23)21-25/h2-4,6-11,25H,5,12-14H2,1H3,(H,20,24)(H,21,23)
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n/an/a 11.7n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398722
PNG
(CHEMBL2179616 | US9409858, 5e | US9751832, Compoun...)
Show SMILES COCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc1ccccc1
Show InChI InChI=1S/C19H23N3O4/c1-26-13-5-12-22(19(24)20-17-6-3-2-4-7-17)14-15-8-10-16(11-9-15)18(23)21-25/h2-4,6-11,25H,5,12-14H2,1H3,(H,20,24)(H,21,23)
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n/an/a 11.7n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398720
PNG
(CHEMBL2179619 | US9409858, 5h | US9751832, Compoun...)
Show SMILES ONC(=O)c1ccc(CN(CCc2ccccc2)C(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C23H23N3O3/c27-22(25-29)20-13-11-19(12-14-20)17-26(16-15-18-7-3-1-4-8-18)23(28)24-21-9-5-2-6-10-21/h1-14,29H,15-17H2,(H,24,28)(H,25,27)
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n/an/a 14n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398720
PNG
(CHEMBL2179619 | US9409858, 5h | US9751832, Compoun...)
Show SMILES ONC(=O)c1ccc(CN(CCc2ccccc2)C(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C23H23N3O3/c27-22(25-29)20-13-11-19(12-14-20)17-26(16-15-18-7-3-1-4-8-18)23(28)24-21-9-5-2-6-10-21/h1-14,29H,15-17H2,(H,24,28)(H,25,27)
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n/an/a 14n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 6


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



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair
Histone deacetylase 6


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



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398719
PNG
(CHEMBL2179244 | US9409858, 8a | US9751832, Compoun...)
Show SMILES CCCCN(C(=O)NCc1ccc(cc1)C(=O)NO)c1ccccc1
Show InChI InChI=1S/C19H23N3O3/c1-2-3-13-22(17-7-5-4-6-8-17)19(24)20-14-15-9-11-16(12-10-15)18(23)21-25/h4-12,25H,2-3,13-14H2,1H3,(H,20,24)(H,21,23)
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n/an/a 25.2n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398719
PNG
(CHEMBL2179244 | US9409858, 8a | US9751832, Compoun...)
Show SMILES CCCCN(C(=O)NCc1ccc(cc1)C(=O)NO)c1ccccc1
Show InChI InChI=1S/C19H23N3O3/c1-2-3-13-22(17-7-5-4-6-8-17)19(24)20-14-15-9-11-16(12-10-15)18(23)21-25/h4-12,25H,2-3,13-14H2,1H3,(H,20,24)(H,21,23)
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n/an/a 25.2n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398717
PNG
(CHEMBL2179246 | US9409858, 8c | US9751832, Compoun...)
Show SMILES CCN(C(=O)NCc1ccc(cc1)C(=O)NO)c1ccccc1
Show InChI InChI=1S/C17H19N3O3/c1-2-20(15-6-4-3-5-7-15)17(22)18-12-13-8-10-14(11-9-13)16(21)19-23/h3-11,23H,2,12H2,1H3,(H,18,22)(H,19,21)
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n/an/a 41.1n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398717
PNG
(CHEMBL2179246 | US9409858, 8c | US9751832, Compoun...)
Show SMILES CCN(C(=O)NCc1ccc(cc1)C(=O)NO)c1ccccc1
Show InChI InChI=1S/C17H19N3O3/c1-2-20(15-6-4-3-5-7-15)17(22)18-12-13-8-10-14(11-9-13)16(21)19-23/h3-11,23H,2,12H2,1H3,(H,18,22)(H,19,21)
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n/an/a 41.1n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50439674
PNG
(RICOLINOSTAT | US8609678, 2-(diphenylamino)-N-(7-(...)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
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n/an/a 51n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) using fluorophore tripeptide as substrate after 30 mins


J Med Chem 56: 6297-313 (2013)


Article DOI: 10.1021/jm4001659
BindingDB Entry DOI: 10.7270/Q29G5P7J
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398718
PNG
(CHEMBL2179245 | US9409858, 8b | US9751832, Compoun...)
Show SMILES COCCCN(C(=O)NCc1ccc(cc1)C(=O)NO)c1ccccc1
Show InChI InChI=1S/C19H23N3O4/c1-26-13-5-12-22(17-6-3-2-4-7-17)19(24)20-14-15-8-10-16(11-9-15)18(23)21-25/h2-4,6-11,25H,5,12-14H2,1H3,(H,20,24)(H,21,23)
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n/an/a 60.3n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398718
PNG
(CHEMBL2179245 | US9409858, 8b | US9751832, Compoun...)
Show SMILES COCCCN(C(=O)NCc1ccc(cc1)C(=O)NO)c1ccccc1
Show InChI InChI=1S/C19H23N3O4/c1-26-13-5-12-22(17-6-3-2-4-7-17)19(24)20-14-15-8-10-16(11-9-15)18(23)21-25/h2-4,6-11,25H,5,12-14H2,1H3,(H,20,24)(H,21,23)
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n/an/a 60.3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
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 102n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
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 102n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398727
PNG
(CHEMBL2179247 | US9409858, 1)
Show SMILES COc1ccccc1NC(=O)NCc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C16H17N3O4/c1-23-14-5-3-2-4-13(14)18-16(21)17-10-11-6-8-12(9-7-11)15(20)19-22/h2-9,22H,10H2,1H3,(H,19,20)(H2,17,18,21)
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n/an/a 139n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM337645
PNG
(US9751832, Compound 1)
Show SMILES COc1ccccc1NC(=O)NCc1ccc(cc1)C(N)=O
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n/an/a 139n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50261816
PNG
(CHEMBL511749 | tert-butyl 4-(3-((7-(hydroxyamino)-...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc(cc1)-c1cc(no1)C(=O)NCCCCCCC(=O)NO
Show InChI InChI=1S/C22H30N4O6/c1-22(2,3)31-21(29)24-16-11-9-15(10-12-16)18-14-17(26-32-18)20(28)23-13-7-5-4-6-8-19(27)25-30/h9-12,14,30H,4-8,13H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)
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n/an/a 190n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) using carboxyfluorescein (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence-based electr...


J Med Chem 56: 6297-313 (2013)


Article DOI: 10.1021/jm4001659
BindingDB Entry DOI: 10.7270/Q29G5P7J
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM337645
PNG
(US9751832, Compound 1)
Show SMILES COc1ccccc1NC(=O)NCc1ccc(cc1)C(N)=O
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n/an/a 265n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50398727
PNG
(CHEMBL2179247 | US9409858, 1)
Show SMILES COc1ccccc1NC(=O)NCc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C16H17N3O4/c1-23-14-5-3-2-4-13(14)18-16(21)17-10-11-6-8-12(9-7-11)15(20)19-22/h2-9,22H,10H2,1H3,(H,19,20)(H2,17,18,21)
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n/an/a 265n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398726
PNG
(CHEMBL2179248 | US9409858, 5a | US9751832, Compoun...)
Show SMILES COc1ccccc1NC(=O)N(CCCN(C)C)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C21H28N4O4/c1-24(2)13-6-14-25(15-16-9-11-17(12-10-16)20(26)23-28)21(27)22-18-7-4-5-8-19(18)29-3/h4-5,7-12,28H,6,13-15H2,1-3H3,(H,22,27)(H,23,26)
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n/an/a 458n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398726
PNG
(CHEMBL2179248 | US9409858, 5a | US9751832, Compoun...)
Show SMILES COc1ccccc1NC(=O)N(CCCN(C)C)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C21H28N4O4/c1-24(2)13-6-14-25(15-16-9-11-17(12-10-16)20(26)23-28)21(27)22-18-7-4-5-8-19(18)29-3/h4-5,7-12,28H,6,13-15H2,1-3H3,(H,22,27)(H,23,26)
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n/an/a 458n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398724
PNG
(CHEMBL2179250 | US9409858, 5c | US9751832, Compoun...)
Show SMILES COc1ccccc1NC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C26H26N4O4/c1-34-24-9-5-4-8-23(24)28-26(32)30(17-18-10-12-19(13-11-18)25(31)29-33)15-14-20-16-27-22-7-3-2-6-21(20)22/h2-13,16,27,33H,14-15,17H2,1H3,(H,28,32)(H,29,31)
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n/an/a 468n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398724
PNG
(CHEMBL2179250 | US9409858, 5c | US9751832, Compoun...)
Show SMILES COc1ccccc1NC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C26H26N4O4/c1-34-24-9-5-4-8-23(24)28-26(32)30(17-18-10-12-19(13-11-18)25(31)29-33)15-14-20-16-27-22-7-3-2-6-21(20)22/h2-13,16,27,33H,14-15,17H2,1H3,(H,28,32)(H,29,31)
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n/an/a 468n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM239060
PNG
(US9409858, 9b | US9751832, Compound 9b)
Show SMILES Cc1ccnc(NC(=O)NCc2ccc(cc2)C(=O)NO)c1
Show InChI InChI=1S/C15H16N4O3/c1-10-6-7-16-13(8-10)18-15(21)17-9-11-2-4-12(5-3-11)14(20)19-22/h2-8,22H,9H2,1H3,(H,19,20)(H2,16,17,18,21)
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n/an/a 579n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM337666
PNG
(US9751832, Compound JB7-20)
Show SMILES CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc1cccc(c1)N(C)C
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n/an/a 604n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM337665
PNG
(US9751832, Compound JB7-19)
Show SMILES CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc1ccc2cn[nH]c2c1
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n/an/a 721n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50384449
PNG
(CHEMBL2035530)
Show SMILES COC(=O)CCSC\C=C(/C)CCn1cc(CCc2ccc(cc2)-c2ccccc2)nn1
Show InChI InChI=1S/C26H31N3O2S/c1-21(15-18-32-19-16-26(30)31-2)14-17-29-20-25(27-28-29)13-10-22-8-11-24(12-9-22)23-6-4-3-5-7-23/h3-9,11-12,15,20H,10,13-14,16-19H2,1-2H3/b21-15+
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n/an/a 800n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ICMT in cell free system


ACS Med Chem Lett 3: 15-19 (2012)


Article DOI: 10.1021/ml200106d
BindingDB Entry DOI: 10.7270/Q26T0NPK
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50398716
PNG
(CHEMBL2179618 | US9409858, 5g | US9751832, Compoun...)
Show SMILES CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc1ccccc1
Show InChI InChI=1S/C19H23N3O3/c1-2-3-13-22(19(24)20-17-7-5-4-6-8-17)14-15-9-11-16(12-10-15)18(23)21-25/h4-12,25H,2-3,13-14H2,1H3,(H,20,24)(H,21,23)
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n/an/a 954n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM239061
PNG
(US9409858, 9c | US9751832, Compound 9c)
Show SMILES Cc1cc(NC(=O)NCc2ccc(cc2)C(=O)NO)no1
Show InChI InChI=1S/C13H14N4O4/c1-8-6-11(17-21-8)15-13(19)14-7-9-2-4-10(5-3-9)12(18)16-20/h2-6,20H,7H2,1H3,(H,16,18)(H2,14,15,17,19)
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n/an/a 1.00E+3n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM337657
PNG
(US9751832, Compound 9a)
Show SMILES OCc1ccc(NC(=O)NCc2ccc(cc2)C(=O)NO)cc1
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n/an/a 1.06E+3n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.074
More data for this
Ligand-Target Pair
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