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PubMed code 27416889

Compile data set for download or QSAR
Found 35 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))
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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n/an/a 27n/an/an/an/an/an/a



Shandong University



Assay Description
To further ascertain HDAC isoform selectivity of 12m, we conducted enzymatic inhibitory assays against HDAC1 (class I), HDAC8 (class I), HDAC6 (class...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
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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n/an/a 34n/an/an/an/an/an/a



Shandong University



Assay Description
To further ascertain HDAC isoform selectivity of 12m, we conducted enzymatic inhibitory assays against HDAC1 (class I), HDAC8 (class I), HDAC6 (class...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206287
PNG
((S)-N1-(3-(1H-indol-3-yl)-1-oxo-1-(p-tolylamino)pr...)
Show SMILES Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(cc2)C(=O)NO)c2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C25H22N4O4/c1-15-6-12-18(13-7-15)27-25(32)22(20-14-26-21-5-3-2-4-19(20)21)28-23(30)16-8-10-17(11-9-16)24(31)29-33/h2-14,22,26,33H,1H3,(H,27,32)(H,28,30)(H,29,31)/t22-/m0/s1
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n/an/a 74n/an/an/an/an/an/a



Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206286
PNG
((S)-N1-(3-(1H-indol-3-yl)-1-((4-iodophenyl)amino)-...)
Show SMILES ONC(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)Nc1ccc(I)cc1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C24H19IN4O4/c25-16-9-11-17(12-10-16)27-24(32)21(19-13-26-20-4-2-1-3-18(19)20)28-22(30)14-5-7-15(8-6-14)23(31)29-33/h1-13,21,26,33H,(H,27,32)(H,28,30)(H,29,31)/t21-/m0/s1
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n/an/a 78n/an/an/an/an/an/a



Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206285
PNG
((S)-N1-(1-((4-bromophenyl)amino)-3-(1H-indol-3-yl)...)
Show SMILES ONC(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)Nc1ccc(Br)cc1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C24H19BrN4O4/c25-16-9-11-17(12-10-16)27-24(32)21(19-13-26-20-4-2-1-3-18(19)20)28-22(30)14-5-7-15(8-6-14)23(31)29-33/h1-13,21,26,33H,(H,27,32)(H,28,30)(H,29,31)/t21-/m0/s1
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n/an/a 96n/an/an/an/an/an/a



Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-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 131n/an/an/an/an/an/a



Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206284
PNG
((S)-N1-(1-((4-chlorophenyl)amino)-3-(1H-indol-3-yl...)
Show SMILES ONC(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)Nc1ccc(Cl)cc1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C24H19ClN4O4/c25-16-9-11-17(12-10-16)27-24(32)21(19-13-26-20-4-2-1-3-18(19)20)28-22(30)14-5-7-15(8-6-14)23(31)29-33/h1-13,21,26,33H,(H,27,32)(H,28,30)(H,29,31)/t21-/m0/s1
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Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (human))
BDBM206287
PNG
((S)-N1-(3-(1H-indol-3-yl)-1-oxo-1-(p-tolylamino)pr...)
Show SMILES Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(cc2)C(=O)NO)c2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C25H22N4O4/c1-15-6-12-18(13-7-15)27-25(32)22(20-14-26-21-5-3-2-4-19(20)21)28-23(30)16-8-10-17(11-9-16)24(31)29-33/h2-14,22,26,33H,1H3,(H,27,32)(H,28,30)(H,29,31)/t22-/m0/s1
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Shandong University



Assay Description
To further ascertain HDAC isoform selectivity of 12m, we conducted enzymatic inhibitory assays against HDAC1 (class I), HDAC8 (class I), HDAC6 (class...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206281
PNG
((S)-N1-(1-((3-bromophenyl)amino)-3-(1H-indol-3-yl)...)
Show SMILES ONC(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)Nc1cccc(Br)c1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C24H19BrN4O4/c25-16-4-3-5-17(12-16)27-24(32)21(19-13-26-20-7-2-1-6-18(19)20)28-22(30)14-8-10-15(11-9-14)23(31)29-33/h1-13,21,26,33H,(H,27,32)(H,28,30)(H,29,31)/t21-/m0/s1
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n/an/a 189n/an/an/an/an/an/a



Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206283
PNG
((S)-N1-(1-((4-fluorophenyl)amino)-3-(1H-indol-3-yl...)
Show SMILES ONC(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)Nc1ccc(F)cc1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C24H19FN4O4/c25-16-9-11-17(12-10-16)27-24(32)21(19-13-26-20-4-2-1-3-18(19)20)28-22(30)14-5-7-15(8-6-14)23(31)29-33/h1-13,21,26,33H,(H,27,32)(H,28,30)(H,29,31)/t21-/m0/s1
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Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM206287
PNG
((S)-N1-(3-(1H-indol-3-yl)-1-oxo-1-(p-tolylamino)pr...)
Show SMILES Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(cc2)C(=O)NO)c2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C25H22N4O4/c1-15-6-12-18(13-7-15)27-25(32)22(20-14-26-21-5-3-2-4-19(20)21)28-23(30)16-8-10-17(11-9-16)24(31)29-33/h2-14,22,26,33H,1H3,(H,27,32)(H,28,30)(H,29,31)/t22-/m0/s1
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Shandong University



Assay Description
To further ascertain HDAC isoform selectivity of 12m, we conducted enzymatic inhibitory assays against HDAC1 (class I), HDAC8 (class I), HDAC6 (class...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206278
PNG
((S)-N1-(3-(1H-indol-3-yl)-1-((naphthalen-1-ylmethy...)
Show SMILES ONC(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)NCc1cccc2ccccc12)c1c[nH]c2ccccc12
Show InChI InChI=1S/C29H24N4O4/c34-27(19-12-14-20(15-13-19)28(35)33-37)32-26(24-17-30-25-11-4-3-10-23(24)25)29(36)31-16-21-8-5-7-18-6-1-2-9-22(18)21/h1-15,17,26,30,37H,16H2,(H,31,36)(H,32,34)(H,33,35)/t26-/m0/s1
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n/an/a 225n/an/an/an/an/an/a



Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206267
PNG
((S)-N1-(3-(1H-indol-3-yl)-1-oxo-1-(propylamino)pro...)
Show SMILES ONC(=O)[C@@H](NC(=O)c1ccc(cc1)C(=O)NO)c1c[nH]c2ccccc12
Show InChI InChI=1S/C18H16N4O5/c23-16(10-5-7-11(8-6-10)17(24)21-26)20-15(18(25)22-27)13-9-19-14-4-2-1-3-12(13)14/h1-9,15,19,26-27H,(H,20,23)(H,21,24)(H,22,25)/t15-/m0/s1
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Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206279
PNG
((S)-N1-(1-((3-fluorophenyl)amino)-3-(1H-indol-3-yl...)
Show SMILES ONC(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)Nc1cccc(F)c1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C24H19FN4O4/c25-16-4-3-5-17(12-16)27-24(32)21(19-13-26-20-7-2-1-6-18(19)20)28-22(30)14-8-10-15(11-9-14)23(31)29-33/h1-13,21,26,33H,(H,27,32)(H,28,30)(H,29,31)/t21-/m0/s1
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Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206277
PNG
((S)-N1-(3-(1H-indol-3-yl)-1-oxo-1-(phenethylamino)...)
Show SMILES ONC(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)NCCc1ccccc1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C26H24N4O4/c31-24(18-10-12-19(13-11-18)25(32)30-34)29-23(21-16-28-22-9-5-4-8-20(21)22)26(33)27-15-14-17-6-2-1-3-7-17/h1-13,16,23,28,34H,14-15H2,(H,27,33)(H,29,31)(H,30,32)/t23-/m0/s1
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Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206289
PNG
((S)-N1-(1-((4-ethoxyphenyl)amino)-3-(1H-indol-3-yl...)
Show SMILES CCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(cc2)C(=O)NO)c2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C26H24N4O5/c1-2-35-19-13-11-18(12-14-19)28-26(33)23(21-15-27-22-6-4-3-5-20(21)22)29-24(31)16-7-9-17(10-8-16)25(32)30-34/h3-15,23,27,34H,2H2,1H3,(H,28,33)(H,29,31)(H,30,32)/t23-/m0/s1
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Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206276
PNG
((S)-N1-(1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopro...)
Show SMILES ONC(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)NCc1ccccc1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C25H22N4O4/c30-23(17-10-12-18(13-11-17)24(31)29-33)28-22(20-15-26-21-9-5-4-8-19(20)21)25(32)27-14-16-6-2-1-3-7-16/h1-13,15,22,26,33H,14H2,(H,27,32)(H,28,30)(H,29,31)/t22-/m0/s1
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Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone deacetylase 8


(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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n/an/a 353n/an/an/an/an/an/a



Shandong University



Assay Description
To further ascertain HDAC isoform selectivity of 12m, we conducted enzymatic inhibitory assays against HDAC1 (class I), HDAC8 (class I), HDAC6 (class...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206280
PNG
((S)-N1-(1-((3-chlorophenyl)amino)-3-(1H-indol-3-yl...)
Show SMILES ONC(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)Nc1cccc(Cl)c1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C24H19ClN4O4/c25-16-4-3-5-17(12-16)27-24(32)21(19-13-26-20-7-2-1-6-18(19)20)28-22(30)14-8-10-15(11-9-14)23(31)29-33/h1-13,21,26,33H,(H,27,32)(H,28,30)(H,29,31)/t21-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206275
PNG
((S)-N1-(3-(1H-indol-3-yl)-1-oxo-1-(phenylamino)pro...)
Show SMILES ONC(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C24H20N4O4/c29-22(15-10-12-16(13-11-15)23(30)28-32)27-21(24(31)26-17-6-2-1-3-7-17)19-14-25-20-9-5-4-8-18(19)20/h1-14,21,25,32H,(H,26,31)(H,27,29)(H,28,30)/t21-/m0/s1
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Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206288
PNG
((S)-N1-(3-(1H-indol-3-yl)-1-((4-methoxyphenyl)amin...)
Show SMILES COc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(cc2)C(=O)NO)c2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C25H22N4O5/c1-34-18-12-10-17(11-13-18)27-25(32)22(20-14-26-21-5-3-2-4-19(20)21)28-23(30)15-6-8-16(9-7-15)24(31)29-33/h2-14,22,26,33H,1H3,(H,27,32)(H,28,30)(H,29,31)/t22-/m0/s1
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Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206274
PNG
((S)-N1-(1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-ox...)
Show SMILES ONC(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)NC1CCCCC1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C24H26N4O4/c29-22(15-10-12-16(13-11-15)23(30)28-32)27-21(24(31)26-17-6-2-1-3-7-17)19-14-25-20-9-5-4-8-18(19)20/h4-5,8-14,17,21,25,32H,1-3,6-7H2,(H,26,31)(H,27,29)(H,28,30)/t21-/m0/s1
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Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206282
PNG
((S)-N1-(3-(1H-indol-3-yl)-1-((3-methoxyphenyl)amin...)
Show SMILES COc1cccc(NC(=O)[C@@H](NC(=O)c2ccc(cc2)C(=O)NO)c2c[nH]c3ccccc23)c1
Show InChI InChI=1S/C25H22N4O5/c1-34-18-6-4-5-17(13-18)27-25(32)22(20-14-26-21-8-3-2-7-19(20)21)28-23(30)15-9-11-16(12-10-15)24(31)29-33/h2-14,22,26,33H,1H3,(H,27,32)(H,28,30)(H,29,31)/t22-/m0/s1
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n/an/a 435n/an/an/an/an/an/a



Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206272
PNG
((S)-N1-(1-(tert-butylamino)-3-(1H-indol-3-yl)-1-ox...)
Show SMILES CC(C)(C)NC(=O)[C@@H](NC(=O)c1ccc(cc1)C(=O)NO)c1c[nH]c2ccccc12
Show InChI InChI=1S/C22H24N4O4/c1-22(2,3)25-21(29)18(16-12-23-17-7-5-4-6-15(16)17)24-19(27)13-8-10-14(11-9-13)20(28)26-30/h4-12,18,23,30H,1-3H3,(H,24,27)(H,25,29)(H,26,28)/t18-/m0/s1
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Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206271
PNG
((S)-N1-(3-(1H-indol-3-yl)-1-(isobutylamino)-1-oxop...)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)c1ccc(cc1)C(=O)NO)c1c[nH]c2ccccc12
Show InChI InChI=1S/C22H24N4O4/c1-13(2)11-24-22(29)19(17-12-23-18-6-4-3-5-16(17)18)25-20(27)14-7-9-15(10-8-14)21(28)26-30/h3-10,12-13,19,23,30H,11H2,1-2H3,(H,24,29)(H,25,27)(H,26,28)/t19-/m0/s1
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n/an/a 527n/an/an/an/an/an/a



Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206273
PNG
((S)-N1-(1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-o...)
Show SMILES ONC(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)NC1CC1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C21H20N4O4/c26-19(12-5-7-13(8-6-12)20(27)25-29)24-18(21(28)23-14-9-10-14)16-11-22-17-4-2-1-3-15(16)17/h1-8,11,14,18,22,29H,9-10H2,(H,23,28)(H,24,26)(H,25,27)/t18-/m0/s1
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n/an/a 683n/an/an/an/an/an/a



Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206290
PNG
((S)-N1-(3-(1H-indol-3-yl)-1-oxo-1-((4-(trifluorome...)
Show SMILES ONC(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C(F)(F)F)c1c[nH]c2ccccc12
Show InChI InChI=1S/C25H19F3N4O4/c26-25(27,28)16-9-11-17(12-10-16)30-24(35)21(19-13-29-20-4-2-1-3-18(19)20)31-22(33)14-5-7-15(8-6-14)23(34)32-36/h1-13,21,29,36H,(H,30,35)(H,31,33)(H,32,34)/t21-/m0/s1
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n/an/a 1.29E+3n/an/an/an/an/an/a



Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206268
PNG
((S)-N1-(3-(1H-indol-3-yl)-1-oxo-1-(propylamino)pro...)
Show SMILES CCCNC(=O)[C@@H](NC(=O)c1ccc(cc1)C(=O)NO)c1c[nH]c2ccccc12
Show InChI InChI=1S/C21H22N4O4/c1-2-11-22-21(28)18(16-12-23-17-6-4-3-5-15(16)17)24-19(26)13-7-9-14(10-8-13)20(27)25-29/h3-10,12,18,23,29H,2,11H2,1H3,(H,22,28)(H,24,26)(H,25,27)/t18-/m0/s1
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n/an/a 1.65E+3n/an/an/an/an/an/a



Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206269
PNG
((S)-N1-(1-(butylamino)-3-(1H-indol-3-yl)-1-oxoprop...)
Show SMILES CCCCNC(=O)[C@@H](NC(=O)c1ccc(cc1)C(=O)NO)c1c[nH]c2ccccc12
Show InChI InChI=1S/C22H24N4O4/c1-2-3-12-23-22(29)19(17-13-24-18-7-5-4-6-16(17)18)25-20(27)14-8-10-15(11-9-14)21(28)26-30/h4-11,13,19,24,30H,2-3,12H2,1H3,(H,23,29)(H,25,27)(H,26,28)/t19-/m0/s1
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n/an/a 1.74E+3n/an/an/an/an/an/a



Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (human))
BDBM206287
PNG
((S)-N1-(3-(1H-indol-3-yl)-1-oxo-1-(p-tolylamino)pr...)
Show SMILES Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(cc2)C(=O)NO)c2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C25H22N4O4/c1-15-6-12-18(13-7-15)27-25(32)22(20-14-26-21-5-3-2-4-19(20)21)28-23(30)16-8-10-17(11-9-16)24(31)29-33/h2-14,22,26,33H,1H3,(H,27,32)(H,28,30)(H,29,31)/t22-/m0/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Shandong University



Assay Description
To further ascertain HDAC isoform selectivity of 12m, we conducted enzymatic inhibitory assays against HDAC1 (class I), HDAC8 (class I), HDAC6 (class...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (human))
BDBM206287
PNG
((S)-N1-(3-(1H-indol-3-yl)-1-oxo-1-(p-tolylamino)pr...)
Show SMILES Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(cc2)C(=O)NO)c2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C25H22N4O4/c1-15-6-12-18(13-7-15)27-25(32)22(20-14-26-21-5-3-2-4-19(20)21)28-23(30)16-8-10-17(11-9-16)24(31)29-33/h2-14,22,26,33H,1H3,(H,27,32)(H,28,30)(H,29,31)/t22-/m0/s1
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Shandong University



Assay Description
To further ascertain HDAC isoform selectivity of 12m, we conducted enzymatic inhibitory assays against HDAC1 (class I), HDAC8 (class I), HDAC6 (class...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone deacetylase 4


(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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n/an/a 9.90E+3n/an/an/an/an/an/a



Shandong University



Assay Description
To further ascertain HDAC isoform selectivity of 12m, we conducted enzymatic inhibitory assays against HDAC1 (class I), HDAC8 (class I), HDAC6 (class...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone deacetylase 11


(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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Assay Description
To further ascertain HDAC isoform selectivity of 12m, we conducted enzymatic inhibitory assays against HDAC1 (class I), HDAC8 (class I), HDAC6 (class...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (human)-Homo sapiens (Human))
BDBM206270
PNG
((S)-N1-(1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopr...)
Show SMILES CCCCCCCCNC(=O)[C@@H](NC(=O)c1ccc(cc1)C(=O)NO)c1c[nH]c2ccccc12
Show InChI InChI=1S/C26H32N4O4/c1-2-3-4-5-6-9-16-27-26(33)23(21-17-28-22-11-8-7-10-20(21)22)29-24(31)18-12-14-19(15-13-18)25(32)30-34/h7-8,10-15,17,23,28,34H,2-6,9,16H2,1H3,(H,27,33)(H,29,31)(H,30,32)/t23-/m0/s1
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Shandong University



Assay Description
In brief, 10 μL of HeLa nuclear extract was mixed with various concentrations of target compounds (50 μL), SAHA, using 100% and none HDACs ...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM206287
PNG
((S)-N1-(3-(1H-indol-3-yl)-1-oxo-1-(p-tolylamino)pr...)
Show SMILES Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(cc2)C(=O)NO)c2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C25H22N4O4/c1-15-6-12-18(13-7-15)27-25(32)22(20-14-26-21-5-3-2-4-19(20)21)28-23(30)16-8-10-17(11-9-16)24(31)29-33/h2-14,22,26,33H,1H3,(H,27,32)(H,28,30)(H,29,31)/t22-/m0/s1
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Assay Description
To further ascertain HDAC isoform selectivity of 12m, we conducted enzymatic inhibitory assays against HDAC1 (class I), HDAC8 (class I), HDAC6 (class...


Chem Biol Drug Des 89: 38-46 (2017)


Article DOI: 10.1111/cbdd.12819
BindingDB Entry DOI: 10.7270/Q2SQ8Z69
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%