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PubMed code 26681404

Compile data set for download or QSAR
Found 40 hits of Enzyme Inhibition Constant Data   
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))
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 1.40n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC6


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 1.40n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC3


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 7n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC1


J Med Chem 59: 1613-33 (2016)

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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n/an/a 14n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human KDAC6 using acetylated p53 (379 to 382 residues) as substrate by fluorescence assay


J Med Chem 59: 1613-33 (2016)

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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n/an/a 15n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC1 using [3H]acetyl histone H4 peptide substrate incubated for 60 mins by scintillation counting method


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
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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n/an/a 20n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC3 using [3H]acetyl histone H4 peptide substrate incubated for 60 mins by scintillation counting method


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
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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n/an/a 38n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC6 using [3H]acetyl histone H4 peptide substrate incubated for 60 mins by scintillation counting method


J Med Chem 59: 1613-33 (2016)

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


(Homo sapiens (Human))
BDBM50148630
PNG
(CHEMBL3771206)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccc(CNC(=O)C[C@H](OC1=O)\C=C\CCSC(C)=O)cc2 |r,wU:22.27,wD:3.2,7.7,c:11,(-2.44,-5.97,;-3.02,-4.88,;-4.25,-4.85,;-2.21,-3.56,;-3.34,-2.53,;-4.03,-1.15,;-5.22,-1.48,;-4.17,.39,;-3.28,-.46,;-2.34,.31,;-1.66,1.69,;-2.82,3.1,;-3.75,1.87,;-1.51,3.91,;-.42,1.95,;1.1,1.67,;2.82,3.1,;3.75,1.87,;4.17,.39,;4.03,-1.15,;5.22,-1.48,;3.34,-2.53,;2.21,-3.56,;.77,-4.12,;-.77,-4.12,;-1,-5.33,;3.02,-4.88,;4.56,-4.83,;5.38,-6.14,;6.92,-6.09,;7.73,-7.4,;9.27,-7.35,;9.85,-6.26,;9.92,-8.39,;1.51,3.91,;,4.19,)|
Show InChI InChI=1/C26H33N3O5S2/c1-16(2)22-24(32)34-20(7-5-6-12-35-17(3)30)13-21(31)27-14-18-8-10-19(11-9-18)23-29-26(4,15-36-23)25(33)28-22/h5,7-11,16,20,22H,6,12-15H2,1-4H3,(H,27,31)(H,28,33)/b7-5+/t20-,22+,26+/s2
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n/an/a 470n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC3


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50397360
PNG
(CHEMBL2170177 | US10188756, Compound CN110)
Show SMILES COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1
Show InChI InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
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n/an/a 490n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC8 preincubated for 15 mins followed by acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin substrate addition measured after...


J Med Chem 59: 1613-33 (2016)

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 500n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC8


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3/Nuclear receptor corepressor 2


(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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n/an/a 770n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human KDAC3/NcoR2 using acetylated p53 (379 to 382 residues) as substrate by fluorescence assay


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | US97966...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a 790n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDAC3 in human K562 cells using [3H]acetylated histone as substrate incubated for 10 mins by liquid scintillation counting method


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a 1.11E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC1 by fluorescence assay


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50322422
PNG
(CHEMBL1173445 | Largazole)
Show SMILES CCCCCCCC(=O)SCC\C=C\[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |r,t:26|
Show InChI InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25+,29+/m1/s1
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n/an/a 1.36E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant KDAC3 using fluorophore-conjugated substrate measured as fluorigenic release of 7-amino-4-methylcoumarin ...


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | US97966...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a 1.48E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDAC1 in human K562 cells using [3H]acetylated histone as substrate incubated for 10 mins by liquid scintillation counting method


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50148630
PNG
(CHEMBL3771206)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccc(CNC(=O)C[C@H](OC1=O)\C=C\CCSC(C)=O)cc2 |r,wU:22.27,wD:3.2,7.7,c:11,(-2.44,-5.97,;-3.02,-4.88,;-4.25,-4.85,;-2.21,-3.56,;-3.34,-2.53,;-4.03,-1.15,;-5.22,-1.48,;-4.17,.39,;-3.28,-.46,;-2.34,.31,;-1.66,1.69,;-2.82,3.1,;-3.75,1.87,;-1.51,3.91,;-.42,1.95,;1.1,1.67,;2.82,3.1,;3.75,1.87,;4.17,.39,;4.03,-1.15,;5.22,-1.48,;3.34,-2.53,;2.21,-3.56,;.77,-4.12,;-.77,-4.12,;-1,-5.33,;3.02,-4.88,;4.56,-4.83,;5.38,-6.14,;6.92,-6.09,;7.73,-7.4,;9.27,-7.35,;9.85,-6.26,;9.92,-8.39,;1.51,3.91,;,4.19,)|
Show InChI InChI=1/C26H33N3O5S2/c1-16(2)22-24(32)34-20(7-5-6-12-35-17(3)30)13-21(31)27-14-18-8-10-19(11-9-18)23-29-26(4,15-36-23)25(33)28-22/h5,7-11,16,20,22H,6,12-15H2,1-4H3,(H,27,31)(H,28,33)/b7-5+/t20-,22+,26+/s2
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n/an/a 1.61E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC6


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50322422
PNG
(CHEMBL1173445 | Largazole)
Show SMILES CCCCCCCC(=O)SCC\C=C\[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |r,t:26|
Show InChI InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25+,29+/m1/s1
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n/an/a 2.33E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant KDAC1 using fluorophore-conjugated substrate measured as fluorigenic release of 7-amino-4-methylcoumarin ...


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 8


(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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n/an/a 2.34E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human KDAC8 using diacetylated p53 (379 to 382 residues) as substrate by fluorescence assay


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(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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n/an/a 2.87E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human KDAC1 using acetylated p53 (379 to 382 residues) as substrate by fluorescence assay


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50148630
PNG
(CHEMBL3771206)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccc(CNC(=O)C[C@H](OC1=O)\C=C\CCSC(C)=O)cc2 |r,wU:22.27,wD:3.2,7.7,c:11,(-2.44,-5.97,;-3.02,-4.88,;-4.25,-4.85,;-2.21,-3.56,;-3.34,-2.53,;-4.03,-1.15,;-5.22,-1.48,;-4.17,.39,;-3.28,-.46,;-2.34,.31,;-1.66,1.69,;-2.82,3.1,;-3.75,1.87,;-1.51,3.91,;-.42,1.95,;1.1,1.67,;2.82,3.1,;3.75,1.87,;4.17,.39,;4.03,-1.15,;5.22,-1.48,;3.34,-2.53,;2.21,-3.56,;.77,-4.12,;-.77,-4.12,;-1,-5.33,;3.02,-4.88,;4.56,-4.83,;5.38,-6.14,;6.92,-6.09,;7.73,-7.4,;9.27,-7.35,;9.85,-6.26,;9.92,-8.39,;1.51,3.91,;,4.19,)|
Show InChI InChI=1/C26H33N3O5S2/c1-16(2)22-24(32)34-20(7-5-6-12-35-17(3)30)13-21(31)27-14-18-8-10-19(11-9-18)23-29-26(4,15-36-23)25(33)28-22/h5,7-11,16,20,22H,6,12-15H2,1-4H3,(H,27,31)(H,28,33)/b7-5+/t20-,22+,26+/s2
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n/an/a 3.48E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC1


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a 3.94E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC3 by fluorescence assay


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 8


(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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n/an/a 4.55E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


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


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50397360
PNG
(CHEMBL2170177 | US10188756, Compound CN110)
Show SMILES COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1
Show InChI InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
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n/an/a 4.57E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC6 preincubated for 15 mins followed by acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin substrate addition measured after...


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50148629
PNG
(CHEMBL3769491)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]1([H])CCCN1C(=O)C[C@H](NC(=O)[C@@H](NC2=O)C(C)C)C(=O)NCCCC(=O)NO |r|
Show InChI InChI=1/C23H36N6O7/c1-13(2)19-22(34)25-14(20(32)24-9-3-8-17(30)27-36)12-18(31)28-10-5-7-16(28)23(35)29-11-4-6-15(29)21(33)26-19/h13-16,19,36H,3-12H2,1-2H3,(H,24,32)(H,25,34)(H,26,33)(H,27,30)/t14-,15-,16+,19-/s2
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n/an/a 5.07E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human KDAC6 using FITC-histone 4 acetylated peptide substrate incubated for 60 mins by microfluidic chip-based assay


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50148628
PNG
(CHEMBL3769629)
Show SMILES [H][C@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)C[C@@H](NC(=O)[C@@H](NC2=O)C(C)C)C(=O)NCCCC(=O)NO |r|
Show InChI InChI=1/C23H36N6O7/c1-13(2)19-22(34)25-14(20(32)24-9-3-8-17(30)27-36)12-18(31)28-10-5-7-16(28)23(35)29-11-4-6-15(29)21(33)26-19/h13-16,19,36H,3-12H2,1-2H3,(H,24,32)(H,25,34)(H,26,33)(H,27,30)/t14-,15-,16+,19+/s2
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n/an/a 7.66E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human KDAC6 using FITC-histone 4 acetylated peptide substrate incubated for 60 mins by microfluidic chip-based assay


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50322422
PNG
(CHEMBL1173445 | Largazole)
Show SMILES CCCCCCCC(=O)SCC\C=C\[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |r,t:26|
Show InChI InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25+,29+/m1/s1
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n/an/a 9.29E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant KDAC6 using fluorophore-conjugated substrate measured as fluorigenic release of 7-amino-4-methylcoumarin ...


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50148629
PNG
(CHEMBL3769491)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]1([H])CCCN1C(=O)C[C@H](NC(=O)[C@@H](NC2=O)C(C)C)C(=O)NCCCC(=O)NO |r|
Show InChI InChI=1/C23H36N6O7/c1-13(2)19-22(34)25-14(20(32)24-9-3-8-17(30)27-36)12-18(31)28-10-5-7-16(28)23(35)29-11-4-6-15(29)21(33)26-19/h13-16,19,36H,3-12H2,1-2H3,(H,24,32)(H,25,34)(H,26,33)(H,27,30)/t14-,15-,16+,19-/s2
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n/an/a 1.37E+4n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human KDAC3 using FITC-p53 acetylated peptide substrate incubated for 60 mins by microfluidic chip-based assay


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50397360
PNG
(CHEMBL2170177 | US10188756, Compound CN110)
Show SMILES COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1
Show InChI InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
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n/an/a 1.44E+4n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC1 preincubated for 15 mins followed by acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin substrate addition measured after...


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50148629
PNG
(CHEMBL3769491)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]1([H])CCCN1C(=O)C[C@H](NC(=O)[C@@H](NC2=O)C(C)C)C(=O)NCCCC(=O)NO |r|
Show InChI InChI=1/C23H36N6O7/c1-13(2)19-22(34)25-14(20(32)24-9-3-8-17(30)27-36)12-18(31)28-10-5-7-16(28)23(35)29-11-4-6-15(29)21(33)26-19/h13-16,19,36H,3-12H2,1-2H3,(H,24,32)(H,25,34)(H,26,33)(H,27,30)/t14-,15-,16+,19-/s2
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n/an/a 2.51E+4n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human KDAC1 using FAM-labelled substrate A incubated for 60 mins by microfluidic chip-based assay


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50148629
PNG
(CHEMBL3769491)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]1([H])CCCN1C(=O)C[C@H](NC(=O)[C@@H](NC2=O)C(C)C)C(=O)NCCCC(=O)NO |r|
Show InChI InChI=1/C23H36N6O7/c1-13(2)19-22(34)25-14(20(32)24-9-3-8-17(30)27-36)12-18(31)28-10-5-7-16(28)23(35)29-11-4-6-15(29)21(33)26-19/h13-16,19,36H,3-12H2,1-2H3,(H,24,32)(H,25,34)(H,26,33)(H,27,30)/t14-,15-,16+,19-/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human KDAC8 using FAM-labelled substrate B incubated for 60 mins by microfluidic chip-based assay


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC6 by fluorescence assay


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | US97966...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDAC8 in human K562 cells using [3H]acetylated histone as substrate incubated for 10 mins by liquid scintillation counting method


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50322422
PNG
(CHEMBL1173445 | Largazole)
Show SMILES CCCCCCCC(=O)SCC\C=C\[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |r,t:26|
Show InChI InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25+,29+/m1/s1
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Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant KDAC8 using fluorophore-conjugated substrate measured as fluorigenic release of 7-amino-4-methylcoumarin ...


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC8 by fluorescence assay


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50397360
PNG
(CHEMBL2170177 | US10188756, Compound CN110)
Show SMILES COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1
Show InChI InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC3 preincubated for 15 mins followed by acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin substrate addition measured after...


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50148628
PNG
(CHEMBL3769629)
Show SMILES [H][C@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)C[C@@H](NC(=O)[C@@H](NC2=O)C(C)C)C(=O)NCCCC(=O)NO |r|
Show InChI InChI=1/C23H36N6O7/c1-13(2)19-22(34)25-14(20(32)24-9-3-8-17(30)27-36)12-18(31)28-10-5-7-16(28)23(35)29-11-4-6-15(29)21(33)26-19/h13-16,19,36H,3-12H2,1-2H3,(H,24,32)(H,25,34)(H,26,33)(H,27,30)/t14-,15-,16+,19+/s2
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Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human KDAC8 using FAM-labelled substrate B incubated for 60 mins by microfluidic chip-based assay


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | US97966...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDAC6 in human K562 cells using [3H]acetylated histone as substrate incubated for 10 mins by liquid scintillation counting method


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50148630
PNG
(CHEMBL3771206)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccc(CNC(=O)C[C@H](OC1=O)\C=C\CCSC(C)=O)cc2 |r,wU:22.27,wD:3.2,7.7,c:11,(-2.44,-5.97,;-3.02,-4.88,;-4.25,-4.85,;-2.21,-3.56,;-3.34,-2.53,;-4.03,-1.15,;-5.22,-1.48,;-4.17,.39,;-3.28,-.46,;-2.34,.31,;-1.66,1.69,;-2.82,3.1,;-3.75,1.87,;-1.51,3.91,;-.42,1.95,;1.1,1.67,;2.82,3.1,;3.75,1.87,;4.17,.39,;4.03,-1.15,;5.22,-1.48,;3.34,-2.53,;2.21,-3.56,;.77,-4.12,;-.77,-4.12,;-1,-5.33,;3.02,-4.88,;4.56,-4.83,;5.38,-6.14,;6.92,-6.09,;7.73,-7.4,;9.27,-7.35,;9.85,-6.26,;9.92,-8.39,;1.51,3.91,;,4.19,)|
Show InChI InChI=1/C26H33N3O5S2/c1-16(2)22-24(32)34-20(7-5-6-12-35-17(3)30)13-21(31)27-14-18-8-10-19(11-9-18)23-29-26(4,15-36-23)25(33)28-22/h5,7-11,16,20,22H,6,12-15H2,1-4H3,(H,27,31)(H,28,33)/b7-5+/t20-,22+,26+/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC8


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50148628
PNG
(CHEMBL3769629)
Show SMILES [H][C@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)C[C@@H](NC(=O)[C@@H](NC2=O)C(C)C)C(=O)NCCCC(=O)NO |r|
Show InChI InChI=1/C23H36N6O7/c1-13(2)19-22(34)25-14(20(32)24-9-3-8-17(30)27-36)12-18(31)28-10-5-7-16(28)23(35)29-11-4-6-15(29)21(33)26-19/h13-16,19,36H,3-12H2,1-2H3,(H,24,32)(H,25,34)(H,26,33)(H,27,30)/t14-,15-,16+,19+/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human KDAC1 using FAM-labelled substrate A incubated for 60 mins by microfluidic chip-based assay


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50148628
PNG
(CHEMBL3769629)
Show SMILES [H][C@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)C[C@@H](NC(=O)[C@@H](NC2=O)C(C)C)C(=O)NCCCC(=O)NO |r|
Show InChI InChI=1/C23H36N6O7/c1-13(2)19-22(34)25-14(20(32)24-9-3-8-17(30)27-36)12-18(31)28-10-5-7-16(28)23(35)29-11-4-6-15(29)21(33)26-19/h13-16,19,36H,3-12H2,1-2H3,(H,24,32)(H,25,34)(H,26,33)(H,27,30)/t14-,15-,16+,19+/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human KDAC3 using FITC-p53 acetylated peptide substrate incubated for 60 mins by microfluidic chip-based assay


J Med Chem 59: 1613-33 (2016)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%