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Compile Data Set for Download or QSAR

Found 147 hits with Last Name = 'zhao' and Initial = 'wn'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
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<0.200n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyw...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
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1.5n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50189903
PNG
(CHEMBL3828396)
Show SMILES Nc1ccc(cc1NC(=O)C1CCOCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H19FN2O2/c19-15-4-1-12(2-5-15)14-3-6-16(20)17(11-14)21-18(22)13-7-9-23-10-8-13/h1-6,11,13H,7-10,20H2,(H,21,22)
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84n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyw...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50189911
PNG
(CHEMBL3827611)
Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)C(=O)Nc1cc(ccc1N)-c1ccc(F)cc1)O2 |r|
Show InChI InChI=1/C20H21FN2O2/c21-15-4-1-12(2-5-15)13-3-8-18(22)19(11-13)23-20(24)14-9-16-6-7-17(10-14)25-16/h1-5,8,11,14,16-17H,6-7,9-10,22H2,(H,23,24)/t14-,16-,17+
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176n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyw...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
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500n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition full length human recombinant HDAC3 expressed in baculovirus using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptid...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50189911
PNG
(CHEMBL3827611)
Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)C(=O)Nc1cc(ccc1N)-c1ccc(F)cc1)O2 |r|
Show InChI InChI=1/C20H21FN2O2/c21-15-4-1-12(2-5-15)13-3-8-18(22)19(11-13)23-20(24)14-9-16-6-7-17(10-14)25-16/h1-5,8,11,14,16-17H,6-7,9-10,22H2,(H,23,24)/t14-,16-,17+
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519n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50189903
PNG
(CHEMBL3828396)
Show SMILES Nc1ccc(cc1NC(=O)C1CCOCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H19FN2O2/c19-15-4-1-12(2-5-15)14-3-6-16(20)17(11-14)21-18(22)13-7-9-23-10-8-13/h1-6,11,13H,7-10,20H2,(H,21,22)
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2.08E+3n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition full length human recombinant HDAC3 expressed in baculovirus using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptid...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50143887
PNG
(CHEMBL3759794)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C19H22N4O3/c24-18(6-2-1-3-7-19(25)23-26)22-21-13-15-8-10-16(11-9-15)17-5-4-12-20-14-17/h4-5,8-14,26H,1-3,6-7H2,(H,22,24)(H,23,25)/b21-13+
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n/an/a 0.5n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50143892
PNG
(CHEMBL3759059)
Show SMILES COc1ccc(Br)c(\C=N\NC(=O)CCCCCC(=O)NO)c1
Show InChI InChI=1S/C15H20BrN3O4/c1-23-12-7-8-13(16)11(9-12)10-17-18-14(20)5-3-2-4-6-15(21)19-22/h7-10,22H,2-6H2,1H3,(H,18,20)(H,19,21)/b17-10+
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n/an/a 0.600n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50143884
PNG
(CHEMBL3759982)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H23N3O3/c24-19(9-5-2-6-10-20(25)23-26)22-21-15-16-11-13-18(14-12-16)17-7-3-1-4-8-17/h1,3-4,7-8,11-15,26H,2,5-6,9-10H2,(H,22,24)(H,23,25)/b21-15+
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n/an/a 0.600n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50143894
PNG
(CHEMBL3759921)
Show SMILES ONC(=O)CCCCCCC(=O)N\N=C\c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H25N3O3/c25-20(10-6-1-2-7-11-21(26)24-27)23-22-16-17-12-14-19(15-13-17)18-8-4-3-5-9-18/h3-5,8-9,12-16,27H,1-2,6-7,10-11H2,(H,23,25)(H,24,26)/b22-16+
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n/an/a 0.700n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50143887
PNG
(CHEMBL3759794)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C19H22N4O3/c24-18(6-2-1-3-7-19(25)23-26)22-21-13-15-8-10-16(11-9-15)17-5-4-12-20-14-17/h4-5,8-14,26H,1-3,6-7H2,(H,22,24)(H,23,25)/b21-13+
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n/an/a 0.800n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 1n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyw...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
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n/an/a 1n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyw...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50143894
PNG
(CHEMBL3759921)
Show SMILES ONC(=O)CCCCCCC(=O)N\N=C\c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H25N3O3/c25-20(10-6-1-2-7-11-21(26)24-27)23-22-16-17-12-14-19(15-13-17)18-8-4-3-5-9-18/h3-5,8-9,12-16,27H,1-2,6-7,10-11H2,(H,23,25)(H,24,26)/b22-16+
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n/an/a 1n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50143887
PNG
(CHEMBL3759794)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C19H22N4O3/c24-18(6-2-1-3-7-19(25)23-26)22-21-13-15-8-10-16(11-9-15)17-5-4-12-20-14-17/h4-5,8-14,26H,1-3,6-7H2,(H,22,24)(H,23,25)/b21-13+
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n/an/a 1.10n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50143892
PNG
(CHEMBL3759059)
Show SMILES COc1ccc(Br)c(\C=N\NC(=O)CCCCCC(=O)NO)c1
Show InChI InChI=1S/C15H20BrN3O4/c1-23-12-7-8-13(16)11(9-12)10-17-18-14(20)5-3-2-4-6-15(21)19-22/h7-10,22H,2-6H2,1H3,(H,18,20)(H,19,21)/b17-10+
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n/an/a 1.20n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50143884
PNG
(CHEMBL3759982)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H23N3O3/c24-19(9-5-2-6-10-20(25)23-26)22-21-15-16-11-13-18(14-12-16)17-7-3-1-4-8-17/h1,3-4,7-8,11-15,26H,2,5-6,9-10H2,(H,22,24)(H,23,25)/b21-15+
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n/an/a 1.40n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50143886
PNG
(CHEMBL3758870)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C19H22N4O3/c24-18(7-2-1-3-8-19(25)23-26)22-21-14-15-9-11-16(12-10-15)17-6-4-5-13-20-17/h4-6,9-14,26H,1-3,7-8H2,(H,22,24)(H,23,25)/b21-14+
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n/an/a 1.40n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50143891
PNG
(CHEMBL3758735)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C18H21N3O3S/c22-17(6-2-1-3-7-18(23)21-24)20-19-13-14-8-10-15(11-9-14)16-5-4-12-25-16/h4-5,8-13,24H,1-3,6-7H2,(H,20,22)(H,21,23)/b19-13+
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n/an/a 1.60n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50143888
PNG
(CHEMBL3758281)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C19H22N4O3/c24-18(4-2-1-3-5-19(25)23-26)22-21-14-15-6-8-16(9-7-15)17-10-12-20-13-11-17/h6-14,26H,1-5H2,(H,22,24)(H,23,25)/b21-14+
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n/an/a 1.80n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 2n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylat...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 2n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition full length human recombinant HDAC3 expressed in baculovirus using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptid...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50143894
PNG
(CHEMBL3759921)
Show SMILES ONC(=O)CCCCCCC(=O)N\N=C\c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H25N3O3/c25-20(10-6-1-2-7-11-21(26)24-27)23-22-16-17-12-14-19(15-13-17)18-8-4-3-5-9-18/h3-5,8-9,12-16,27H,1-2,6-7,10-11H2,(H,23,25)(H,24,26)/b22-16+
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Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 2n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50143891
PNG
(CHEMBL3758735)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C18H21N3O3S/c22-17(6-2-1-3-7-18(23)21-24)20-19-13-14-8-10-15(11-9-14)16-5-4-12-25-16/h4-5,8-13,24H,1-3,6-7H2,(H,20,22)(H,21,23)/b19-13+
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n/an/a 2.10n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50143884
PNG
(CHEMBL3759982)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H23N3O3/c24-19(9-5-2-6-10-20(25)23-26)22-21-15-16-11-13-18(14-12-16)17-7-3-1-4-8-17/h1,3-4,7-8,11-15,26H,2,5-6,9-10H2,(H,22,24)(H,23,25)/b21-15+
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n/an/a 2.10n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50143886
PNG
(CHEMBL3758870)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C19H22N4O3/c24-18(7-2-1-3-8-19(25)23-26)22-21-14-15-9-11-16(12-10-15)17-6-4-5-13-20-17/h4-6,9-14,26H,1-3,7-8H2,(H,22,24)(H,23,25)/b21-14+
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n/an/a 2.30n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50143889
PNG
(CHEMBL3758492)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1cncnc1
Show InChI InChI=1S/C18H21N5O3/c24-17(4-2-1-3-5-18(25)23-26)22-21-10-14-6-8-15(9-7-14)16-11-19-13-20-12-16/h6-13,26H,1-5H2,(H,22,24)(H,23,25)/b21-10+
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n/an/a 2.40n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50143888
PNG
(CHEMBL3758281)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C19H22N4O3/c24-18(4-2-1-3-5-19(25)23-26)22-21-14-15-6-8-16(9-7-15)17-10-12-20-13-11-17/h6-14,26H,1-5H2,(H,22,24)(H,23,25)/b21-14+
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n/an/a 3.10n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50143889
PNG
(CHEMBL3758492)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1cncnc1
Show InChI InChI=1S/C18H21N5O3/c24-17(4-2-1-3-5-18(25)23-26)22-21-10-14-6-8-15(9-7-14)16-11-19-13-20-12-16/h6-13,26H,1-5H2,(H,22,24)(H,23,25)/b21-10+
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n/an/a 3.20n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50143884
PNG
(CHEMBL3759982)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H23N3O3/c24-19(9-5-2-6-10-20(25)23-26)22-21-15-16-11-13-18(14-12-16)17-7-3-1-4-8-17/h1,3-4,7-8,11-15,26H,2,5-6,9-10H2,(H,22,24)(H,23,25)/b21-15+
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n/an/a 3.40n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50143892
PNG
(CHEMBL3759059)
Show SMILES COc1ccc(Br)c(\C=N\NC(=O)CCCCCC(=O)NO)c1
Show InChI InChI=1S/C15H20BrN3O4/c1-23-12-7-8-13(16)11(9-12)10-17-18-14(20)5-3-2-4-6-15(21)19-22/h7-10,22H,2-6H2,1H3,(H,18,20)(H,19,21)/b17-10+
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n/an/a 5n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50143885
PNG
(CHEMBL3758191)
Show SMILES Cc1ccccc1-c1ccc(\C=N\NC(=O)CCCCCC(=O)NO)cc1
Show InChI InChI=1S/C21H25N3O3/c1-16-7-5-6-8-19(16)18-13-11-17(12-14-18)15-22-23-20(25)9-3-2-4-10-21(26)24-27/h5-8,11-15,27H,2-4,9-10H2,1H3,(H,23,25)(H,24,26)/b22-15+
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n/an/a 5.40n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50143891
PNG
(CHEMBL3758735)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C18H21N3O3S/c22-17(6-2-1-3-7-18(23)21-24)20-19-13-14-8-10-15(11-9-14)16-5-4-12-25-16/h4-5,8-13,24H,1-3,6-7H2,(H,20,22)(H,21,23)/b19-13+
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n/an/a 6.30n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50143886
PNG
(CHEMBL3758870)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C19H22N4O3/c24-18(7-2-1-3-8-19(25)23-26)22-21-14-15-9-11-16(12-10-15)17-6-4-5-13-20-17/h4-6,9-14,26H,1-3,7-8H2,(H,22,24)(H,23,25)/b21-14+
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n/an/a 6.90n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
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 7n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50143885
PNG
(CHEMBL3758191)
Show SMILES Cc1ccccc1-c1ccc(\C=N\NC(=O)CCCCCC(=O)NO)cc1
Show InChI InChI=1S/C21H25N3O3/c1-16-7-5-6-8-19(16)18-13-11-17(12-14-18)15-22-23-20(25)9-3-2-4-10-21(26)24-27/h5-8,11-15,27H,2-4,9-10H2,1H3,(H,23,25)(H,24,26)/b22-15+
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n/an/a 8n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
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 10n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50143887
PNG
(CHEMBL3759794)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C19H22N4O3/c24-18(6-2-1-3-7-19(25)23-26)22-21-13-15-8-10-16(11-9-15)17-5-4-12-20-14-17/h4-5,8-14,26H,1-3,6-7H2,(H,22,24)(H,23,25)/b21-13+
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n/an/a 11n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
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n/an/a 13n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50143888
PNG
(CHEMBL3758281)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C19H22N4O3/c24-18(4-2-1-3-5-19(25)23-26)22-21-14-15-6-8-16(9-7-15)17-10-12-20-13-11-17/h6-14,26H,1-5H2,(H,22,24)(H,23,25)/b21-14+
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n/an/a 14n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50143885
PNG
(CHEMBL3758191)
Show SMILES Cc1ccccc1-c1ccc(\C=N\NC(=O)CCCCCC(=O)NO)cc1
Show InChI InChI=1S/C21H25N3O3/c1-16-7-5-6-8-19(16)18-13-11-17(12-14-18)15-22-23-20(25)9-3-2-4-10-21(26)24-27/h5-8,11-15,27H,2-4,9-10H2,1H3,(H,23,25)(H,24,26)/b22-15+
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n/an/a 19n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50143895
PNG
(CHEMBL3758251)
Show SMILES ONC(=O)CCCCC(=O)N\N=C\c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H21N3O3/c23-18(8-4-5-9-19(24)22-25)21-20-14-15-10-12-17(13-11-15)16-6-2-1-3-7-16/h1-3,6-7,10-14,25H,4-5,8-9H2,(H,21,23)(H,22,24)/b20-14+
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n/an/a 19n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
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 21n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50143889
PNG
(CHEMBL3758492)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1cncnc1
Show InChI InChI=1S/C18H21N5O3/c24-17(4-2-1-3-5-18(25)23-26)22-21-10-14-6-8-15(9-7-14)16-11-19-13-20-12-16/h6-13,26H,1-5H2,(H,22,24)(H,23,25)/b21-10+
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n/an/a 21n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50143893
PNG
(CHEMBL3758246)
Show SMILES COc1cc(O)cc(OC)c1\C=N\NC(=O)CCCCCC(=O)NO
Show InChI InChI=1S/C16H23N3O6/c1-24-13-8-11(20)9-14(25-2)12(13)10-17-18-15(21)6-4-3-5-7-16(22)19-23/h8-10,20,23H,3-7H2,1-2H3,(H,18,21)(H,19,22)/b17-10+
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n/an/a 26n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50189903
PNG
(CHEMBL3828396)
Show SMILES Nc1ccc(cc1NC(=O)C1CCOCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H19FN2O2/c19-15-4-1-12(2-5-15)14-3-6-16(20)17(11-14)21-18(22)13-7-9-23-10-8-13/h1-6,11,13H,7-10,20H2,(H,21,22)
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n/an/a 29n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyw...


Bioorg Med Chem 24: 4008-4015 (2016)


BindingDB Entry DOI: 10.7270/Q23B6220
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50143893
PNG
(CHEMBL3758246)
Show SMILES COc1cc(O)cc(OC)c1\C=N\NC(=O)CCCCCC(=O)NO
Show InChI InChI=1S/C16H23N3O6/c1-24-13-8-11(20)9-14(25-2)12(13)10-17-18-15(21)6-4-3-5-7-16(22)19-23/h8-10,20,23H,3-7H2,1-2H3,(H,18,21)(H,19,22)/b17-10+
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n/an/a 31n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50143895
PNG
(CHEMBL3758251)
Show SMILES ONC(=O)CCCCC(=O)N\N=C\c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H21N3O3/c23-18(8-4-5-9-19(24)22-25)21-20-14-15-10-12-17(13-11-15)16-6-2-1-3-7-16/h1-3,6-7,10-14,25H,4-5,8-9H2,(H,21,23)(H,22,24)/b20-14+
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n/an/a 33n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
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