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Compile Data Set for Download or QSAR

Found 1373 hits with Last Name = 'guy' and Initial = 'rk'   
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 8


(Homo sapiens (Human))
BDBM50123957
PNG
((E)-5-(3-Benzenesulfonylamino-phenyl)-pent-2-en-4-...)
Show SMILES ONC(=O)\C=C\C#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C17H14N2O4S/c20-17(18-21)9-5-4-6-14-10-12-15(13-11-14)19-24(22,23)16-7-2-1-3-8-16/h1-3,5,7-13,19,21H,(H,18,20)/b9-5+
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0.100n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC8


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50123957
PNG
((E)-5-(3-Benzenesulfonylamino-phenyl)-pent-2-en-4-...)
Show SMILES ONC(=O)\C=C\C#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C17H14N2O4S/c20-17(18-21)9-5-4-6-14-10-12-15(13-11-14)19-24(22,23)16-7-2-1-3-8-16/h1-3,5,7-13,19,21H,(H,18,20)/b9-5+
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0.100n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC2


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50105327
PNG
(JNJ-26481585 | QUISINOSTAT | Quisinostat)
Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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0.300n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC3


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50105327
PNG
(JNJ-26481585 | QUISINOSTAT | Quisinostat)
Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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0.5n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC8


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19428
PNG
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)
Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
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0.600n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC2


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
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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0.700n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC2


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM25150
PNG
((2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+
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0.900n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM22449
PNG
(CHEMBL356769 | N-(4-{(2R,4R,6S)-4-{[(4,5-diphenyl-...)
Show SMILES OCc1ccc(cc1)[C@@H]1C[C@H](CSc2nc(c(o2)-c2ccccc2)-c2ccccc2)O[C@@H](O1)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 |r|
Show InChI InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1
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0.900n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM25150
PNG
((2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+
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0.900n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC2


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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1n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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1n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
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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1.10n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC3


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50123957
PNG
((E)-5-(3-Benzenesulfonylamino-phenyl)-pent-2-en-4-...)
Show SMILES ONC(=O)\C=C\C#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C17H14N2O4S/c20-17(18-21)9-5-4-6-14-10-12-15(13-11-14)19-24(22,23)16-7-2-1-3-8-16/h1-3,5,7-13,19,21H,(H,18,20)/b9-5+
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1.30n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19428
PNG
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)
Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
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1.40n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC2


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM25150
PNG
((2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+
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1.5n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC3


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
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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1.5n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22859
PNG
(1,2-Dione-Based Compound, 16 | 1,2-dihydroaceanthr...)
Show SMILES O=c1c2cccc3cc4ccccc4c(c23)c1=O
Show InChI InChI=1S/C16H8O2/c17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18/h1-8H
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Article
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1.5n/an/an/an/an/an/an/an/a



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM25150
PNG
((2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+
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1.60n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105329
PNG
(CHEMBL1213492)
Show SMILES CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(cc3)C(=O)NO)ccc2c1
Show InChI InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)
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2n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50105327
PNG
(JNJ-26481585 | QUISINOSTAT | Quisinostat)
Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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2.10n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC5


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50105327
PNG
(JNJ-26481585 | QUISINOSTAT | Quisinostat)
Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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2.10n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC3


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22857
PNG
(1,2-Dione-Based Compound, 14 | 9,10-dihydrophenant...)
Show SMILES O=C1C(=O)c2ccccc2-c2ccccc12
Show InChI InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H
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2.5n/an/an/an/an/an/an/an/a



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50123957
PNG
((E)-5-(3-Benzenesulfonylamino-phenyl)-pent-2-en-4-...)
Show SMILES ONC(=O)\C=C\C#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C17H14N2O4S/c20-17(18-21)9-5-4-6-14-10-12-15(13-11-14)19-24(22,23)16-7-2-1-3-8-16/h1-3,5,7-13,19,21H,(H,18,20)/b9-5+
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2.70n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC3


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50105329
PNG
(CHEMBL1213492)
Show SMILES CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(cc3)C(=O)NO)ccc2c1
Show InChI InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)
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3n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC2


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105327
PNG
(JNJ-26481585 | QUISINOSTAT | Quisinostat)
Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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3n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50105329
PNG
(CHEMBL1213492)
Show SMILES CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(cc3)C(=O)NO)ccc2c1
Show InChI InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)
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3n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC3


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US8748451, 6 | US92...)
Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
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3.30n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM50105327
PNG
(JNJ-26481585 | QUISINOSTAT | Quisinostat)
Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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3.80n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC9


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50105329
PNG
(CHEMBL1213492)
Show SMILES CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(cc3)C(=O)NO)ccc2c1
Show InChI InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)
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4.20n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19428
PNG
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)
Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
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4.20n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC3


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22850
PNG
(1,2-Dione-Based Compound, 7 | 1,2-dicyclohexyletha...)
Show SMILES O=C(C1CCCCC1)C(=O)C1CCCCC1
Show InChI InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2
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5 -47.4n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (Human))
BDBM50105327
PNG
(JNJ-26481585 | QUISINOSTAT | Quisinostat)
Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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5n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC10


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22759
PNG
(1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-...)
Show SMILES O=C(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H
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5.60 -47.1n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50105327
PNG
(JNJ-26481585 | QUISINOSTAT | Quisinostat)
Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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6n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC2


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM24622
PNG
(3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...)
Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)
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7n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50105327
PNG
(JNJ-26481585 | QUISINOSTAT | Quisinostat)
Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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7n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC11


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22859
PNG
(1,2-Dione-Based Compound, 16 | 1,2-dihydroaceanthr...)
Show SMILES O=c1c2cccc3cc4ccccc4c(c23)c1=O
Show InChI InChI=1S/C16H8O2/c17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18/h1-8H
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7.70 -46.3n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22759
PNG
(1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-...)
Show SMILES O=C(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H
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8n/an/an/an/an/an/an/an/a



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM24622
PNG
(3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...)
Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)
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8.20n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC3


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19428
PNG
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)
Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
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9.5n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22722
PNG
(1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...)
Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
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14.7 -44.7n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22858
PNG
(1,2-Dione-Based Compound, 15 | 2-nitro-9,10-dihydr...)
Show SMILES [O-][N+](=O)c1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H
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15.9n/an/an/an/an/an/an/an/a



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50105330
PNG
(CHEMBL1851943)
Show SMILES CCCCc1nc2cc(\C=C\C(=O)NO)ccc2n1CCN(CC)CC
Show InChI InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+
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16n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM24622
PNG
(3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...)
Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)
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17n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50105327
PNG
(JNJ-26481585 | QUISINOSTAT | Quisinostat)
Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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17n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM24622
PNG
(3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...)
Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)
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19n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC2


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50105330
PNG
(CHEMBL1851943)
Show SMILES CCCCc1nc2cc(\C=C\C(=O)NO)ccc2n1CCN(CC)CC
Show InChI InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+
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19n/an/an/an/an/an/an/an/a



St Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human HDAC3


Bioorg Med Chem 23: 5151-5 (2015)


BindingDB Entry DOI: 10.7270/Q2B859V9
More data for this
Ligand-Target Pair
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