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PDB code 1T64

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 29 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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 8

  (377/377 = 100%)
(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=1/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-/s2
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45n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC8


Bioorg Med Chem 23: 5151-5 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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)/b10-5+,13-11+
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130n/an/an/an/an/an/an/an/a



Universit£ de Poitiers

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC8


Eur J Med Chem 45: 2095-116 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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)/b10-5+,13-11+
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n/an/a 1.38n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) after 17 hrs


J Med Chem 51: 4370-3 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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-/s2
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n/an/a 3.10n/an/an/an/an/an/a



School of Pharmacy, Sungkyunkwan University, Suwon, Gyeonggi-do 16419, Republic of Korea.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in insect cells using RHK-K(Ac)-K(Ac)-AMC as substrate incu...


Eur J Med Chem 116: 126-135 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase

  (377/377 = 100%)
(Homo sapiens (human)-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=1/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-/s2
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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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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)/b10-5+,13-11+
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n/an/a 25n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assay


J Med Chem 52: 7836-46 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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)/b10-5+,13-11+
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n/an/a 40n/an/an/an/an/an/a



CREST Research Project

Curated by ChEMBL


Assay Description
Inhibition of human histone deacetylase 8 prepared from 293T cells


Bioorg Med Chem Lett 14: 5343-6 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (363/377 = 96%)
(Mus musculus)
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1/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)/b10-5+,13-11+
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n/an/a 40n/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase 8 prepared from mouse melanoma B16/BL6 cells


Bioorg Med Chem Lett 14: 2427-31 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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-/s2
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n/an/a 70.1n/an/an/an/an/an/a



Soochow University



Assay Description
Briefly, recombinant HDACs and substrates were diluted in reaction buffer (50 mM Tris-HCl, pH 8.0, 137 mM NaCl, 2.7mM KCl, 1mM MgCl2, 1 mg/ml BSA, 1%...


J Biol Chem 288: 34181-9 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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)/b10-5+,13-11+
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n/an/a 90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human HDAC8 by fluorimetric assay


J Med Chem 53: 8387-8399 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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)/b10-5+,13-11+
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n/an/a 90n/an/an/an/an/an/a



R&D Sigma-Tau SpA

Curated by ChEMBL


Assay Description
Inhibition of human HDAC8


Bioorg Med Chem Lett 19: 2346-9 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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-/s2
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n/an/a 90n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of human HDAC8 using fluorogenic tetrapeptide RHKKAc as substrate


Eur J Med Chem 79: 251-9 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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)/b10-5+,13-11+
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n/an/a 100n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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-/s2
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n/an/a 160n/an/an/an/an/an/a



Ronzoni Institute for Chemical and Biochem. Research, via G.Colombo 81, 20133 Milano, Italy.

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) incubated for 1 hr by fluor de lys substrate based fluorescence method


Bioorg Med Chem 23: 6785-93 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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-/s2
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US Patent
n/an/a 165n/an/an/an/an/an/a



BIOMARIN PHARMACEUTICAL INC.

US Patent


Assay Description
HDAC enzyme inhibition assays were performed using purified HDACs 1-10 essentially as described in Beckers et al., 2007, Int. J. Cancer., 121:1138-48...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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-/s2
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n/an/a 170n/an/an/an/an/an/a



Center for Orphan Drug Research, University of Minnesota, 717 Delaware St SE, Minneapolis, MN 55455, United States; Department of Experimental& Clinical Pharmacology, University of Minnesota, 717

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac) fluorogenic acetylated peptide substrate by fluorometric assay


Bioorg Med Chem Lett 25: 4320-4 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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)/b10-5+,13-11+
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n/an/a 196n/an/an/an/an/an/a



Heinrich Heine Universit£t

Curated by ChEMBL


Assay Description
Inhibition of human HDAC8 by fluorescence assay


J Med Chem 56: 427-36 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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-/s2
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n/an/a 213n/an/an/an/an/an/a



Genentech, Inc.



Assay Description
Biochemical assays of HDAC activity were carried out by Nanosyn in a reaction volume of 10 ul in 384-well microplates. A standard enzymatic reaction ...


J Biol Chem 288: 26926-43 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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)/b10-5+,13-11+
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n/an/a 300n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


Bioorg Med Chem 18: 4103-10 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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-/s2
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n/an/a 360n/an/an/an/an/an/a



Laboratório de Biologia Animal Integrativa, Departamento de Biologia Celular e do Desenvolvimento, Instituto de Ciências Biomédicas, Universidade Federal de Alfenas , 37130-000 Alfenas, Minas Gerais,

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC8 by fluorimetry


J Med Chem 59: 655-70 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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)/b10-5+,13-11+
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n/an/a 390n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins b...


Bioorg Med Chem Lett 22: 6621-7 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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)/b10-5+,13-11+
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n/an/a 770n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant histone deacetylase 8


Bioorg Med Chem Lett 19: 688-92 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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)/b10-5+,13-11+
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n/an/a 960n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of N terminal hexahistidine-tagged human HDAC8 expressed in Sf9 cells after 1 hr by fluorescence assay


Bioorg Med Chem 19: 4626-34 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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)/b10-5+,13-11+
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n/an/a 1.38E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs


J Med Chem 53: 1347-56 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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)/b10-5+,13-11+
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n/an/a 1.38E+3n/an/an/an/a7.525



University of Illinois at Chicago



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


J Med Chem 51: 3437-48 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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-/s2
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n/an/a 4.55E+3n/an/an/an/an/an/a



Department of Biochemistry and Molecular Biophysics, Washington University School of Medicine , 700 South Euclid Avenue, St. Louis, Missouri 63110, United States.

Curated by ChEMBL


Assay Description
Inhibition of human KDAC8 using [3H]acetyl histone H4 peptide substrate incubated for 60 mins by scintillation counting method


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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)/b10-5+,13-11+
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n/an/a 7.31E+4n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 by fluorescence assay


Bioorg Med Chem Lett 21: 1218-21 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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)/b10-5+,13-11+
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n/an/an/a 490n/an/an/an/an/a



North Dakota State University



Assay Description
To determine the dissociation rate of the inhibitor, 1 µM HDAC8 and 20 µM inhibitor (syringe I) were mixed with 100 µM c-SAHA (syringe...


Biochemistry 52: 8139-49 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8

  (377/377 = 100%)
(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=1/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)/b10-5+,13-11+
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n/an/an/a 390n/an/an/an/an/a



North Dakota State University



Assay Description
A fixed concentration of 1.5 µM was titrated with an increasing concentration of the respective inhibitor in protein storage buffer containing 5...


Biochemistry 52: 8139-49 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Identical Ligands in BindingDB

Found 2 hits Isothermal Titration Calorimetry Data
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Histone deacetylase 8 (HDAC8)  (377/377 = 100%)

(Homo sapiens (human))
BDBM50005711
JPEG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
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CHEBI
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-360.0750-36.96.537.5-248



North Dakota State University





Biochemistry 53: 7445-58 (2014)

Histone deacetylase 1/3/5/8  (377/377 = 100%)

(Homo sapiens (human))
BDBM19130
JPEG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
DrugBank
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PC sid
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-360.894-376.31n/a25



North Dakota State University





Biochemistry 52: 8139-49 (2013)


Similar Ligands in BindingDB*

Found 2 hits Isothermal Titration Calorimetry Data
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Histone deacetylase 8 (HDAC8)  (377/377 = 100%)

(Homo sapiens (human))
BDBM50005711
JPEG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
DrugBank
GoogleScholar
KEGG
PDB
CHEBI
DrugBank
PC cid
PC sid
PDB
-360.0750-36.96.537.5-248



North Dakota State University





Biochemistry 53: 7445-58 (2014)

Histone deacetylase 1/3/5/8  (377/377 = 100%)

(Homo sapiens (human))
BDBM19130
JPEG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
DrugBank
GoogleScholar
KEGG
PDB
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PC cid
PC sid
PDB
-360.894-376.31n/a25



North Dakota State University





Biochemistry 52: 8139-49 (2013)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output