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PubMed code 18378449

Compile data set for download or QSAR
Found 12 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 1


(Homo sapiens (Human))		BDBM25248
PNG
(N-(2-aminophenyl)-4-[5-(piperidin-1-ylmethyl)-1,3-...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1ncc(CN2CCCCC2)s1
Show InChI InChI=1S/C22H24N4OS/c23-19-6-2-3-7-20(19)25-21(27)16-8-10-17(11-9-16)22-24-14-18(28-22)15-26-12-4-1-5-13-26/h2-3,6-11,14H,1,4-5,12-13,15,23H2,(H,25,27)
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PubMed
n/an/a 22n/an/an/an/a8.022



AstraZeneca



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Affinity purified recombinant HDAC1 enzyme was incubated with acetylated histone H4 pepti...

Bioorg Med Chem Lett 18: 2580-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.041
BindingDB Entry DOI: 10.7270/Q23T9FJS
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM25250
PNG
(N-(2-aminophenyl)-4-{5-[(propylamino)methyl]-1,3-t...)
Show SMILES CCCNCc1cnc(s1)-c1ccc(cc1)C(=O)Nc1ccccc1N
Show InChI InChI=1S/C20H22N4OS/c1-2-11-22-12-16-13-23-20(26-16)15-9-7-14(8-10-15)19(25)24-18-6-4-3-5-17(18)21/h3-10,13,22H,2,11-12,21H2,1H3,(H,24,25)
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PubMed
n/an/a 28n/an/an/an/a8.022



AstraZeneca



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Affinity purified recombinant HDAC1 enzyme was incubated with acetylated histone H4 pepti...

Bioorg Med Chem Lett 18: 2580-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.041
BindingDB Entry DOI: 10.7270/Q23T9FJS
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM25255
PNG
(N-(2-aminophenyl)-4-(1-{[4-(methylcarbamoyl)phenyl...)
Show SMILES CNC(=O)c1ccc(CN2CCC(CC2)c2ccc(cc2)C(=O)Nc2ccccc2N)cc1
Show InChI InChI=1S/C27H30N4O2/c1-29-26(32)22-8-6-19(7-9-22)18-31-16-14-21(15-17-31)20-10-12-23(13-11-20)27(33)30-25-5-3-2-4-24(25)28/h2-13,21H,14-18,28H2,1H3,(H,29,32)(H,30,33)
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n/an/a 31n/an/an/an/a8.022



AstraZeneca



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Affinity purified recombinant HDAC1 enzyme was incubated with acetylated histone H4 pepti...

Bioorg Med Chem Lett 18: 2580-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.041
BindingDB Entry DOI: 10.7270/Q23T9FJS
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM25254
PNG
(N-(2-aminophenyl)-4-(1-{[4-(ethylcarbamoyl)phenyl]...)
Show SMILES CCNC(=O)c1ccc(CN2CCC(CC2)c2ccc(cc2)C(=O)Nc2ccccc2N)cc1
Show InChI InChI=1S/C28H32N4O2/c1-2-30-27(33)23-9-7-20(8-10-23)19-32-17-15-22(16-18-32)21-11-13-24(14-12-21)28(34)31-26-6-4-3-5-25(26)29/h3-14,22H,2,15-19,29H2,1H3,(H,30,33)(H,31,34)
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n/an/a 35n/an/an/an/a8.022



AstraZeneca



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Affinity purified recombinant HDAC1 enzyme was incubated with acetylated histone H4 pepti...

Bioorg Med Chem Lett 18: 2580-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.041
BindingDB Entry DOI: 10.7270/Q23T9FJS
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM25249
PNG
(N-(2-aminophenyl)-4-{5-[(ethylamino)methyl]-1,3-th...)
Show SMILES CCNCc1cnc(s1)-c1ccc(cc1)C(=O)Nc1ccccc1N
Show InChI InChI=1S/C19H20N4OS/c1-2-21-11-15-12-22-19(25-15)14-9-7-13(8-10-14)18(24)23-17-6-4-3-5-16(17)20/h3-10,12,21H,2,11,20H2,1H3,(H,23,24)
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n/an/a 38n/an/an/an/a8.022



AstraZeneca



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Affinity purified recombinant HDAC1 enzyme was incubated with acetylated histone H4 pepti...

Bioorg Med Chem Lett 18: 2580-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.041
BindingDB Entry DOI: 10.7270/Q23T9FJS
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM25247
PNG
(N-(2-aminophenyl)-4-(1-benzylpiperidin-4-yl)benzam...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H27N3O/c26-23-8-4-5-9-24(23)27-25(29)22-12-10-20(11-13-22)21-14-16-28(17-15-21)18-19-6-2-1-3-7-19/h1-13,21H,14-18,26H2,(H,27,29)
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n/an/a 45n/an/an/an/a8.022



AstraZeneca



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Affinity purified recombinant HDAC1 enzyme was incubated with acetylated histone H4 pepti...

Bioorg Med Chem Lett 18: 2580-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.041
BindingDB Entry DOI: 10.7270/Q23T9FJS
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM25253
PNG
(N-(2-aminophenyl)-4-(1-{[4-(cyclopropylcarbamoyl)p...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)C1CCN(Cc2ccc(cc2)C(=O)NC2CC2)CC1
Show InChI InChI=1S/C29H32N4O2/c30-26-3-1-2-4-27(26)32-29(35)24-11-9-21(10-12-24)22-15-17-33(18-16-22)19-20-5-7-23(8-6-20)28(34)31-25-13-14-25/h1-12,22,25H,13-19,30H2,(H,31,34)(H,32,35)
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n/an/a 58n/an/an/an/a8.022



AstraZeneca



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Affinity purified recombinant HDAC1 enzyme was incubated with acetylated histone H4 pepti...

Bioorg Med Chem Lett 18: 2580-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.041
BindingDB Entry DOI: 10.7270/Q23T9FJS
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM25251
PNG
(N-(2-aminophenyl)-4-(1-{2-[(2-fluorophenyl)carbamo...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)C1CCN(CCC(=O)Nc2ccccc2F)CC1
Show InChI InChI=1S/C27H29FN4O2/c28-22-5-1-3-7-24(22)30-26(33)15-18-32-16-13-20(14-17-32)19-9-11-21(12-10-19)27(34)31-25-8-4-2-6-23(25)29/h1-12,20H,13-18,29H2,(H,30,33)(H,31,34)
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n/an/a 68n/an/an/an/a8.022



AstraZeneca



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Affinity purified recombinant HDAC1 enzyme was incubated with acetylated histone H4 pepti...

Bioorg Med Chem Lett 18: 2580-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.041
BindingDB Entry DOI: 10.7270/Q23T9FJS
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM25252
PNG
(N-(2-aminophenyl)-4-(1-{[4-(dimethylcarbamoyl)phen...)
Show SMILES CN(C)C(=O)c1ccc(CN2CCC(CC2)c2ccc(cc2)C(=O)Nc2ccccc2N)cc1
Show InChI InChI=1S/C28H32N4O2/c1-31(2)28(34)24-9-7-20(8-10-24)19-32-17-15-22(16-18-32)21-11-13-23(14-12-21)27(33)30-26-6-4-3-5-25(26)29/h3-14,22H,15-19,29H2,1-2H3,(H,30,33)
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n/an/a 85n/an/an/an/a8.022



AstraZeneca



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Affinity purified recombinant HDAC1 enzyme was incubated with acetylated histone H4 pepti...

Bioorg Med Chem Lett 18: 2580-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.041
BindingDB Entry DOI: 10.7270/Q23T9FJS
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM25245
PNG
(N-(2-aminophenyl)-4-(1,3-thiazol-2-yl)benzamide | ...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1nccs1
Show InChI InChI=1S/C16H13N3OS/c17-13-3-1-2-4-14(13)19-15(20)11-5-7-12(8-6-11)16-18-9-10-21-16/h1-10H,17H2,(H,19,20)
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n/an/a 123n/an/an/an/a8.022



AstraZeneca



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Affinity purified recombinant HDAC1 enzyme was incubated with acetylated histone H4 pepti...

Bioorg Med Chem Lett 18: 2580-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.041
BindingDB Entry DOI: 10.7270/Q23T9FJS
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM25246
PNG
(N-(2-aminophenyl)-4-(1-methylpiperidin-4-yl)benzam...)
Show SMILES CN1CCC(CC1)c1ccc(cc1)C(=O)Nc1ccccc1N
Show InChI InChI=1S/C19H23N3O/c1-22-12-10-15(11-13-22)14-6-8-16(9-7-14)19(23)21-18-5-3-2-4-17(18)20/h2-9,15H,10-13,20H2,1H3,(H,21,23)
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n/an/a 138n/an/an/an/a8.022



AstraZeneca



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Affinity purified recombinant HDAC1 enzyme was incubated with acetylated histone H4 pepti...

Bioorg Med Chem Lett 18: 2580-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.041
BindingDB Entry DOI: 10.7270/Q23T9FJS
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM25244
PNG
(N-(2-aminophenyl)pyridine-2-carboxamide | benzamid...)
Show SMILES Nc1ccccc1NC(=O)c1ccccn1
Show InChI InChI=1S/C12H11N3O/c13-9-5-1-2-6-10(9)15-12(16)11-7-3-4-8-14-11/h1-8H,13H2,(H,15,16)
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n/an/a 2.46E+3n/an/an/an/a8.022



AstraZeneca



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Affinity purified recombinant HDAC1 enzyme was incubated with acetylated histone H4 pepti...

Bioorg Med Chem Lett 18: 2580-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.041
BindingDB Entry DOI: 10.7270/Q23T9FJS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%