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Compile Data Set for Download or QSAR

Found 1098 hits with Last Name = 'chou' and Initial = 'cj'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50439674
PNG
(RICOLINOSTAT | US10858323, Compound 2 | US11207431...)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
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1n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00853
BindingDB Entry DOI: 10.7270/Q2XD15N3
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50593116
PNG
(CHEMBL5173493)
Show SMILES CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc23)cc1 |c:19|
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3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00853
BindingDB Entry DOI: 10.7270/Q2XD15N3
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US10227295, Compoun...)
Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
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4n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00853
BindingDB Entry DOI: 10.7270/Q2XD15N3
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50439674
PNG
(RICOLINOSTAT | US10858323, Compound 2 | US11207431...)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
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74n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00853
BindingDB Entry DOI: 10.7270/Q2XD15N3
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50439674
PNG
(RICOLINOSTAT | US10858323, Compound 2 | US11207431...)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
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123n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00853
BindingDB Entry DOI: 10.7270/Q2XD15N3
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50439674
PNG
(RICOLINOSTAT | US10858323, Compound 2 | US11207431...)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
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204n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00853
BindingDB Entry DOI: 10.7270/Q2XD15N3
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50593116
PNG
(CHEMBL5173493)
Show SMILES CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc23)cc1 |c:19|
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430n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00853
BindingDB Entry DOI: 10.7270/Q2XD15N3
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50593116
PNG
(CHEMBL5173493)
Show SMILES CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc23)cc1 |c:19|
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875n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00853
BindingDB Entry DOI: 10.7270/Q2XD15N3
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50593116
PNG
(CHEMBL5173493)
Show SMILES CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc23)cc1 |c:19|
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1.04E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00853
BindingDB Entry DOI: 10.7270/Q2XD15N3
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US10227295, Compoun...)
Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
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1.28E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00853
BindingDB Entry DOI: 10.7270/Q2XD15N3
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 0.173n/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


(Homo sapiens (Human))
BDBM50584217
PNG
(CHEMBL5093099)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(OC)ccc3o2)cc1
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n/an/a 0.280n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
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


(Homo sapiens (Human))
BDBM50584228
PNG
(CHEMBL4597954)
Show SMILES CCCNNC(=O)\C=C\c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1
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n/an/a 0.280n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
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


(Homo sapiens (Human))
BDBM50584229
PNG
(CHEMBL5078985)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3o2)cc1
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n/an/a 0.380n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50584230
PNG
(CHEMBL5083249)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1
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n/an/a 0.440n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50584216
PNG
(CHEMBL5086141)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(O)ccc3o2)cc1
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n/an/a 0.510n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
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))
BDBM50584227
PNG
(CHEMBL5087431)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3s2)cc1
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n/an/a 0.550n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50584230
PNG
(CHEMBL5083249)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1
PDB

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n/an/a 0.560n/an/an/an/an/an/a


TBA

Assay Description
Non competitive type inhibition of human HDAC3 (unknown origin) by Lineweaver-Burk plot analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50584221
PNG
(CHEMBL5080511)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(OC)ccc3[nH]2)cc1
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n/an/a 0.580n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50584218
PNG
(CHEMBL5083475)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Br)ccc3o2)cc1
PDB

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TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50584219
PNG
(CHEMBL5089712)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Cl)ccc3o2)cc1
PDB

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TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50584224
PNG
(CHEMBL5087971)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
PDB

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n/an/a 0.660n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50584220
PNG
(CHEMBL5093836)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(F)ccc3o2)cc1
PDB

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n/an/a 0.830n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50584215
PNG
(CHEMBL5089744)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(OCC=C)ccc3o2)cc1
PDB

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n/an/a 0.850n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50584237
PNG
(CHEMBL5084347)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2ccc3ccccc3c2)cc1
PDB

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n/an/a 0.890n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50593099
PNG
(CHEMBL5189990)
Show SMILES CCNNC(=O)c1ccc(CNC(=O)Nc2cccc3cccnc23)cc1
PDB

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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00853
BindingDB Entry DOI: 10.7270/Q2XD15N3
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50584234
PNG
(CHEMBL5073909)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2ccc3ccccc3n2)cc1
PDB

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TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
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 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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US Patent
n/an/a 0.950n/an/an/an/an/an/a



MUSC FOUNDATION FOR RESEARCH DEVELOPMENT

US Patent


Assay Description
Recombinant HDACs 1, 2, and 3 (BPS Biosciences) were diluted to a concentration of 1 nM in HDAC buffer. 10 uL of this solution was added in 96-well f...


US Patent US10870618 (2020)


BindingDB Entry DOI: 10.7270/Q2HD7ZRH
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
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50584233
PNG
(CHEMBL5075150)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2ccc3cnccc3c2)cc1
PDB

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TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
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


(Homo sapiens (Human))
BDBM50584222
PNG
(CHEMBL5076715)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Br)ccc3[nH]2)cc1
PDB

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TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50584223
PNG
(CHEMBL5084847)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2nc3ccccc3s2)cc1
PDB

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TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
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


(Homo sapiens (Human))
BDBM50584225
PNG
(CHEMBL5081353)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2nc3ccccc3[nH]2)cc1
PDB

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TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50584235
PNG
(CHEMBL5086924)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3cn2)cc1
PDB

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n/an/a 1.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50584230
PNG
(CHEMBL5083249)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1
PDB
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n/an/a 1.5n/an/an/an/an/an/a


TBA

Assay Description
Mixed type inhibition of human HDAC1 (unknown origin) by Lineweaver-Burk plot analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50584226
PNG
(CHEMBL5089258)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(F)ccc3[nH]2)cc1
PDB

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n/an/a 1.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50584232
PNG
(CHEMBL5075425)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2ccc3ccncc3c2)cc1
PDB

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TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM139295
PNG
(US10858323, Compound 1 | US8614223, 73)
Show SMILES ONC(=O)c1cnc(NC2(CC2)c2ccccc2)nc1
Show InChI InChI=1S/C14H14N4O2/c19-12(18-20)10-8-15-13(16-9-10)17-14(6-7-14)11-4-2-1-3-5-11/h1-5,8-9,20H,6-7H2,(H,18,19)(H,15,16,17)
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00853
BindingDB Entry DOI: 10.7270/Q2XD15N3
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+
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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MCE
PC cid
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Article
PubMed
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


(Homo sapiens (Human))
BDBM50584236
PNG
(CHEMBL5073024)
Show SMILES CCCNNC(=O)c1ccc(CNC(=O)c2cnc3ccccc3c2)cc1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01472
BindingDB Entry DOI: 10.7270/Q28W3J6H
More data for this
Ligand-Target Pair
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