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Compile Data Set for Download or QSAR

Found 439 hits with Last Name = 'inks' and Initial = 'es'   
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 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50511825
PNG
(CHEMBL4444219)
Show SMILES OC(=O)C(F)(F)F.CCCNNC(=O)\C=C\c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1
Show InChI InChI=1S/C24H30N4O/c1-3-15-26-28-24(29)13-12-19-8-10-20(11-9-19)17-25-16-14-21-18(2)27-23-7-5-4-6-22(21)23/h4-13,25-27H,3,14-17H2,1-2H3,(H,28,29)/b13-12+
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n/an/a 0.173n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 r...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50511825
PNG
(CHEMBL4444219)
Show SMILES OC(=O)C(F)(F)F.CCCNNC(=O)\C=C\c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1
Show InChI InChI=1S/C24H30N4O/c1-3-15-26-28-24(29)13-12-19-8-10-20(11-9-19)17-25-16-14-21-18(2)27-23-7-5-4-6-22(21)23/h4-13,25-27H,3,14-17H2,1-2H3,(H,28,29)/b13-12+
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n/an/a 0.255n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 r...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50511825
PNG
(CHEMBL4444219)
Show SMILES OC(=O)C(F)(F)F.CCCNNC(=O)\C=C\c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1
Show InChI InChI=1S/C24H30N4O/c1-3-15-26-28-24(29)13-12-19-8-10-20(11-9-19)17-25-16-14-21-18(2)27-23-7-5-4-6-22(21)23/h4-13,25-27H,3,14-17H2,1-2H3,(H,28,29)/b13-12+
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n/an/a 0.280n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 r...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50511825
PNG
(CHEMBL4444219)
Show SMILES OC(=O)C(F)(F)F.CCCNNC(=O)\C=C\c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1
Show InChI InChI=1S/C24H30N4O/c1-3-15-26-28-24(29)13-12-19-8-10-20(11-9-19)17-25-16-14-21-18(2)27-23-7-5-4-6-22(21)23/h4-13,25-27H,3,14-17H2,1-2H3,(H,28,29)/b13-12+
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n/an/a 0.316n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 r...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50511825
PNG
(CHEMBL4444219)
Show SMILES OC(=O)C(F)(F)F.CCCNNC(=O)\C=C\c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1
Show InChI InChI=1S/C24H30N4O/c1-3-15-26-28-24(29)13-12-19-8-10-20(11-9-19)17-25-16-14-21-18(2)27-23-7-5-4-6-22(21)23/h4-13,25-27H,3,14-17H2,1-2H3,(H,28,29)/b13-12+
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n/an/a 0.534n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 r...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM476626
PNG
(N-(4-(2-propylhydrazine-1- carbonyl)benzyl)cinnama...)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)\C=C\c2ccccc2)cc1
Show InChI InChI=1S/C20H23N3O2/c1-2-14-22-23-20(25)18-11-8-17(9-12-18)15-21-19(24)13-10-16-6-4-3-5-7-16/h3-13,22H,2,14-15H2,1H3,(H,21,24)(H,23,25)/b13-10+
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n/an/a 0.950n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminom...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70KFJ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50511825
PNG
(CHEMBL4444219)
Show SMILES OC(=O)C(F)(F)F.CCCNNC(=O)\C=C\c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1
Show InChI InChI=1S/C24H30N4O/c1-3-15-26-28-24(29)13-12-19-8-10-20(11-9-19)17-25-16-14-21-18(2)27-23-7-5-4-6-22(21)23/h4-13,25-27H,3,14-17H2,1-2H3,(H,28,29)/b13-12+
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n/an/a 1.20n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC1 using Boc-Lys(acetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured aft...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50244779
PNG
(CHEMBL4063938)
Show SMILES CCCNNC(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1 |r|
Show InChI InChI=1S/C29H31N5O4/c1-3-16-31-34-28(36)20-8-12-22(13-9-20)32-29(37)26(17-21-18-30-25-7-5-4-6-24(21)25)33-27(35)19-10-14-23(38-2)15-11-19/h4-15,18,26,30-31H,3,16-17H2,1-2H3,(H,32,37)(H,33,35)(H,34,36)/t26-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system usi...


J Med Chem 61: 2589-2603 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00136
BindingDB Entry DOI: 10.7270/Q2QJ7KP9
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat | US10...)
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 1.70n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 r...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50511825
PNG
(CHEMBL4444219)
Show SMILES OC(=O)C(F)(F)F.CCCNNC(=O)\C=C\c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1
Show InChI InChI=1S/C24H30N4O/c1-3-15-26-28-24(29)13-12-19-8-10-20(11-9-19)17-25-16-14-21-18(2)27-23-7-5-4-6-22(21)23/h4-13,25-27H,3,14-17H2,1-2H3,(H,28,29)/b13-12+
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n/an/a 1.70n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC1 using Boc-Lys(acetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured aft...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat | US10...)
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 1.80n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC1 using Boc-Lys(acetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured aft...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat | US10...)
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 1.80n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC1 using Boc-Lys(acetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured aft...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat | US10...)
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 1.90n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 r...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat | US10...)
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 2.10n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 r...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat | US10...)
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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Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 r...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat | US10...)
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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Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC1 using Boc-Lys(acetyl)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured aft...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat | US10...)
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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Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 r...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat | US10...)
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 2.10n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC1 using Boc-Lys(acetyl)-AMC as substrate preincubated for 90 mins followed by substrate addition and measured aft...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat | US10...)
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 2.10n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC3 (unknown origin)


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat | US10...)
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 2.5n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and meas...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat | US10...)
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 2.5n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 (unknown origin)


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50244785
PNG
(CHEMBL4069908)
Show SMILES CCCNNC(=O)\C=C\c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1 |r|
Show InChI InChI=1S/C31H34N4O4/c1-3-18-33-35-30(36)17-10-22-8-13-27(14-9-22)39-21-25(19-24-20-32-29-7-5-4-6-28(24)29)34-31(37)23-11-15-26(38-2)16-12-23/h4-17,20,25,32-33H,3,18-19,21H2,1-2H3,(H,34,37)(H,35,36)/b17-10+/t25-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system usi...


J Med Chem 61: 2589-2603 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00136
BindingDB Entry DOI: 10.7270/Q2QJ7KP9
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50004761
PNG
(CHEMBL3233705)
Show SMILES COc1ccc(cc1)C(=O)N[C@H](COc1ccc(\C=C\C(=O)NO)cc1)Cc1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C28H27N3O5/c1-35-23-13-9-20(10-14-23)28(33)30-22(16-21-17-29-26-5-3-2-4-25(21)26)18-36-24-11-6-19(7-12-24)8-15-27(32)31-34/h2-15,17,22,29,34H,16,18H2,1H3,(H,30,33)(H,31,32)/b15-8+/t22-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay


J Med Chem 57: 3324-41 (2014)


Article DOI: 10.1021/jm401877m
BindingDB Entry DOI: 10.7270/Q2D79CZ8
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM476611
PNG
(N-(4-(2-propylhydrazine-1- carbonyl)benzyl)benzami...)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C18H21N3O2/c1-2-12-20-21-18(23)16-10-8-14(9-11-16)13-19-17(22)15-6-4-3-5-7-15/h3-11,20H,2,12-13H2,1H3,(H,19,22)(H,21,23)
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n/an/a 3.5n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminom...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70KFJ
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM476627
PNG
(N-(4-(2-butylhydrazine-1- carbonyl)benzyl)cinnamam...)
Show SMILES CCCCNNC(=O)c1ccc(CNC(=O)\C=C\c2ccccc2)cc1
Show InChI InChI=1S/C21H25N3O2/c1-2-3-15-23-24-21(26)19-12-9-18(10-13-19)16-22-20(25)14-11-17-7-5-4-6-8-17/h4-14,23H,2-3,15-16H2,1H3,(H,22,25)(H,24,26)/b14-11+
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n/an/a 3.70n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminom...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70KFJ
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50004757
PNG
(CHEMBL3233698)
Show SMILES ONC(=O)\C=C\c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C27H24ClN3O4/c28-21-10-8-19(9-11-21)27(33)30-22(15-20-16-29-25-4-2-1-3-24(20)25)17-35-23-12-5-18(6-13-23)7-14-26(32)31-34/h1-14,16,22,29,34H,15,17H2,(H,30,33)(H,31,32)/b14-7+/t22-/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay


J Med Chem 57: 3324-41 (2014)


Article DOI: 10.1021/jm401877m
BindingDB Entry DOI: 10.7270/Q2D79CZ8
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50244820
PNG
(CHEMBL4097567)
Show SMILES CCCNNC(=O)CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H39N5O4/c1-3-17-32-34-27(35)12-6-4-5-9-18-30-29(37)26(19-22-20-31-25-11-8-7-10-24(22)25)33-28(36)21-13-15-23(38-2)16-14-21/h7-8,10-11,13-16,20,26,31-32H,3-6,9,12,17-19H2,1-2H3,(H,30,37)(H,33,36)(H,34,35)/t26-/m0/s1
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n/an/a 5.20n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system usi...


J Med Chem 61: 2589-2603 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00136
BindingDB Entry DOI: 10.7270/Q2QJ7KP9
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50511825
PNG
(CHEMBL4444219)
Show SMILES OC(=O)C(F)(F)F.CCCNNC(=O)\C=C\c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1
Show InChI InChI=1S/C24H30N4O/c1-3-15-26-28-24(29)13-12-19-8-10-20(11-9-19)17-25-16-14-21-18(2)27-23-7-5-4-6-22(21)23/h4-13,25-27H,3,14-17H2,1-2H3,(H,28,29)/b13-12+
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n/an/a 5.20n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and meas...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50004760
PNG
(CHEMBL3233703)
Show SMILES ONC(=O)\C=C\c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C27H24FN3O4/c28-21-10-8-19(9-11-21)27(33)30-22(15-20-16-29-25-4-2-1-3-24(20)25)17-35-23-12-5-18(6-13-23)7-14-26(32)31-34/h1-14,16,22,29,34H,15,17H2,(H,30,33)(H,31,32)/b14-7+/t22-/m0/s1
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n/an/a 5.5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay


J Med Chem 57: 3324-41 (2014)


Article DOI: 10.1021/jm401877m
BindingDB Entry DOI: 10.7270/Q2D79CZ8
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 5.5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant HDAC8 expressed in baculovirus infected insect S9 cells using Ac-Leu-GlyLys(Tfa)-AMC as substrate after 3...


J Med Chem 58: 4325-38 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00317
BindingDB Entry DOI: 10.7270/Q2057HP5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50244778
PNG
(CHEMBL4086442)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1 |r|
Show InChI InChI=1S/C30H33N5O4/c1-3-16-33-35-29(37)22-10-8-20(9-11-22)18-32-30(38)27(17-23-19-31-26-7-5-4-6-25(23)26)34-28(36)21-12-14-24(39-2)15-13-21/h4-15,19,27,31,33H,3,16-18H2,1-2H3,(H,32,38)(H,34,36)(H,35,37)/t27-/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Binding affinity towards [3H]quipazine labeled 5-hydroxytryptamine 3 receptor sites in HG108-15


J Med Chem 61: 2589-2603 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00136
BindingDB Entry DOI: 10.7270/Q2QJ7KP9
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50244778
PNG
(CHEMBL4086442)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1 |r|
Show InChI InChI=1S/C30H33N5O4/c1-3-16-33-35-29(37)22-10-8-20(9-11-22)18-32-30(38)27(17-23-19-31-26-7-5-4-6-25(23)26)34-28(36)21-12-14-24(39-2)15-13-21/h4-15,19,27,31,33H,3,16-18H2,1-2H3,(H,32,38)(H,34,36)(H,35,37)/t27-/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system usi...


J Med Chem 61: 2589-2603 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00136
BindingDB Entry DOI: 10.7270/Q2QJ7KP9
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat | US10...)
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 5.70n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC9 (unknown origin)


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50004761
PNG
(CHEMBL3233705)
Show SMILES COc1ccc(cc1)C(=O)N[C@H](COc1ccc(\C=C\C(=O)NO)cc1)Cc1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C28H27N3O5/c1-35-23-13-9-20(10-14-23)28(33)30-22(16-21-17-29-26-5-3-2-4-25(21)26)18-36-24-11-6-19(7-12-24)8-15-27(32)31-34/h2-15,17,22,29,34H,16,18H2,1H3,(H,30,33)(H,31,32)/b15-8+/t22-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay


J Med Chem 57: 3324-41 (2014)


Article DOI: 10.1021/jm401877m
BindingDB Entry DOI: 10.7270/Q2D79CZ8
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50511839
PNG
(CHEMBL4534191)
Show SMILES CCCNNC(=O)c1ccc(NCc2ccccc2)cc1
Show InChI InChI=1S/C17H21N3O/c1-2-12-19-20-17(21)15-8-10-16(11-9-15)18-13-14-6-4-3-5-7-14/h3-11,18-19H,2,12-13H2,1H3,(H,20,21)
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n/an/a 6.10n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 r...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50511825
PNG
(CHEMBL4444219)
Show SMILES OC(=O)C(F)(F)F.CCCNNC(=O)\C=C\c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1
Show InChI InChI=1S/C24H30N4O/c1-3-15-26-28-24(29)13-12-19-8-10-20(11-9-19)17-25-16-14-21-18(2)27-23-7-5-4-6-22(21)23/h4-13,25-27H,3,14-17H2,1-2H3,(H,28,29)/b13-12+
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n/an/a 6.5n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC1 using Boc-Lys(acetyl)-AMC as substrate preincubated for 90 mins followed by substrate addition and measured aft...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50087853
PNG
(CHEMBL3426906)
Show SMILES ONC(=O)CCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H17N3O7S/c18-12(15-19)9-5-2-6-10-23-13-14(17(20)24-16-13)25(21,22)11-7-3-1-4-8-11/h1,3-4,7-8,19H,2,5-6,9-10H2,(H,15,18)
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n/an/a 7.40n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant HDAC6 expressed in baculovirus infected insect S9 cells using Ac-Leu-GlyLys(Tfa)-AMC as substrate after 3...


J Med Chem 58: 4325-38 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00317
BindingDB Entry DOI: 10.7270/Q2057HP5
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat | US10...)
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 7.80n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC5 (unknown origin)


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50244778
PNG
(CHEMBL4086442)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1 |r|
Show InChI InChI=1S/C30H33N5O4/c1-3-16-33-35-29(37)22-10-8-20(9-11-22)18-32-30(38)27(17-23-19-31-26-7-5-4-6-25(23)26)34-28(36)21-12-14-24(39-2)15-13-21/h4-15,19,27,31,33H,3,16-18H2,1-2H3,(H,32,38)(H,34,36)(H,35,37)/t27-/m0/s1
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n/an/a 8.5n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system usi...


J Med Chem 61: 2589-2603 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00136
BindingDB Entry DOI: 10.7270/Q2QJ7KP9
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM476606
PNG
(N-(4-(2-butylhydrazine-1- carbonyl)benzyl)benzamid...)
Show SMILES CCCCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C19H23N3O2/c1-2-3-13-21-22-19(24)17-11-9-15(10-12-17)14-20-18(23)16-7-5-4-6-8-16/h4-12,21H,2-3,13-14H2,1H3,(H,20,23)(H,22,24)
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n/an/a 8.60n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminom...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70KFJ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50244779
PNG
(CHEMBL4063938)
Show SMILES CCCNNC(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1 |r|
Show InChI InChI=1S/C29H31N5O4/c1-3-16-31-34-28(36)20-8-12-22(13-9-20)32-29(37)26(17-21-18-30-25-7-5-4-6-24(21)25)33-27(35)19-10-14-23(38-2)15-11-19/h4-15,18,26,30-31H,3,16-17H2,1-2H3,(H,32,37)(H,33,35)(H,34,36)/t26-/m0/s1
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n/an/a 9.5n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Tested for binding affinity against delta opioid receptor by displacing [3H]- DSLET radioligand from rat brain membrane preparations


J Med Chem 61: 2589-2603 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00136
BindingDB Entry DOI: 10.7270/Q2QJ7KP9
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50511825
PNG
(CHEMBL4444219)
Show SMILES OC(=O)C(F)(F)F.CCCNNC(=O)\C=C\c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1
Show InChI InChI=1S/C24H30N4O/c1-3-15-26-28-24(29)13-12-19-8-10-20(11-9-19)17-25-16-14-21-18(2)27-23-7-5-4-6-22(21)23/h4-13,25-27H,3,14-17H2,1-2H3,(H,28,29)/b13-12+
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n/an/a 9.60n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC1 using Boc-Lys(acetyl)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured aft...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50004758
PNG
(CHEMBL3233687)
Show SMILES ONC(=O)\C=C\c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H25N3O4/c31-26(30-33)15-12-19-10-13-23(14-11-19)34-18-22(29-27(32)20-6-2-1-3-7-20)16-21-17-28-25-9-5-4-8-24(21)25/h1-15,17,22,28,33H,16,18H2,(H,29,32)(H,30,31)/b15-12+/t22-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay


J Med Chem 57: 3324-41 (2014)


Article DOI: 10.1021/jm401877m
BindingDB Entry DOI: 10.7270/Q2D79CZ8
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat | US10...)
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 11n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin)


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50244788
PNG
(CHEMBL4094199)
Show SMILES CCCCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1 |r|
Show InChI InChI=1S/C32H37N5O4/c1-3-4-7-18-35-37-31(39)24-12-10-22(11-13-24)20-34-32(40)29(19-25-21-33-28-9-6-5-8-27(25)28)36-30(38)23-14-16-26(41-2)17-15-23/h5-6,8-17,21,29,33,35H,3-4,7,18-20H2,1-2H3,(H,34,40)(H,36,38)(H,37,39)/t29-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system usi...


J Med Chem 61: 2589-2603 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00136
BindingDB Entry DOI: 10.7270/Q2QJ7KP9
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat | US10...)
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 11n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and meas...


J Med Chem 63: 5501-5525 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00442
BindingDB Entry DOI: 10.7270/Q23X89Z5
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM476626
PNG
(N-(4-(2-propylhydrazine-1- carbonyl)benzyl)cinnama...)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)\C=C\c2ccccc2)cc1
Show InChI InChI=1S/C20H23N3O2/c1-2-14-22-23-20(25)18-11-8-17(9-12-18)15-21-19(24)13-10-16-6-4-3-5-7-16/h3-13,22H,2,14-15H2,1H3,(H,21,24)(H,23,25)/b13-10+
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n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human HDAC1 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl couma...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70KFJ
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50244812
PNG
(CHEMBL4097113)
Show SMILES CCCNNC(=O)CCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H41N5O4/c1-3-18-33-35-28(36)13-7-5-4-6-10-19-31-30(38)27(20-23-21-32-26-12-9-8-11-25(23)26)34-29(37)22-14-16-24(39-2)17-15-22/h8-9,11-12,14-17,21,27,32-33H,3-7,10,13,18-20H2,1-2H3,(H,31,38)(H,34,37)(H,35,36)/t27-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system usi...


J Med Chem 61: 2589-2603 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00136
BindingDB Entry DOI: 10.7270/Q2QJ7KP9
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50004757
PNG
(CHEMBL3233698)
Show SMILES ONC(=O)\C=C\c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C27H24ClN3O4/c28-21-10-8-19(9-11-21)27(33)30-22(15-20-16-29-25-4-2-1-3-24(20)25)17-35-23-12-5-18(6-13-23)7-14-26(32)31-34/h1-14,16,22,29,34H,15,17H2,(H,30,33)(H,31,32)/b14-7+/t22-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay


J Med Chem 57: 3324-41 (2014)


Article DOI: 10.1021/jm401877m
BindingDB Entry DOI: 10.7270/Q2D79CZ8
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50244811
PNG
(CHEMBL4070388)
Show SMILES CCCNNC(=O)CCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H37N5O4/c1-3-16-31-33-26(34)11-5-4-8-17-29-28(36)25(18-21-19-30-24-10-7-6-9-23(21)24)32-27(35)20-12-14-22(37-2)15-13-20/h6-7,9-10,12-15,19,25,30-31H,3-5,8,11,16-18H2,1-2H3,(H,29,36)(H,32,35)(H,33,34)/t25-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Binding affinity towards [3H]quipazine labeled 5-hydroxytryptamine 3 receptor sites in HG108-15


J Med Chem 61: 2589-2603 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00136
BindingDB Entry DOI: 10.7270/Q2QJ7KP9
More data for this
Ligand-Target Pair
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