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Compile Data Set for Download or QSAR

Found 44 hits Enz. Inhib. hit(s) with all data for entry = 50028022   
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))
BDBM50255261
PNG
(CHEMBL479278 | N-(2-aminophenyl)-4-((4-(6-morpholi...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2ccc(nc2)N2CCOCC2)cc1
Show InChI InChI=1S/C27H27N7O2/c28-22-3-1-2-4-24(22)32-26(35)20-7-5-19(6-8-20)17-31-27-29-12-11-23(33-27)21-9-10-25(30-18-21)34-13-15-36-16-14-34/h1-12,18H,13-17,28H2,(H,32,35)(H,29,31,33)
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n/an/a 50n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255101
PNG
(CHEMBL519604 | N-(2-aminophenyl)-4-((6-(pyridin-3-...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2cc(ncn2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-20(19)29-23(30)17-9-7-16(8-10-17)13-26-22-12-21(27-15-28-22)18-4-3-11-25-14-18/h1-12,14-15H,13,24H2,(H,29,30)(H,26,27,28)
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n/an/a 70n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255378
PNG
(CHEMBL480623 | N-(2-aminophenyl)-4-((4-(thiophen-3...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2ccsc2)cc1
Show InChI InChI=1S/C22H19N5OS/c23-18-3-1-2-4-20(18)26-21(28)16-7-5-15(6-8-16)13-25-22-24-11-9-19(27-22)17-10-12-29-14-17/h1-12,14H,13,23H2,(H,26,28)(H,24,25,27)
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n/an/a 70n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255262
PNG
(CHEMBL479279 | N-(2-aminophenyl)-4-((4-(6-(4-methy...)
Show SMILES CN1CCN(CC1)c1ccc(cn1)-c1ccnc(NCc2ccc(cc2)C(=O)Nc2ccccc2N)n1
Show InChI InChI=1S/C28H30N8O/c1-35-14-16-36(17-15-35)26-11-10-22(19-31-26)24-12-13-30-28(34-24)32-18-20-6-8-21(9-7-20)27(37)33-25-5-3-2-4-23(25)29/h2-13,19H,14-18,29H2,1H3,(H,33,37)(H,30,32,34)
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n/an/a 80n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255425
PNG
(CHEMBL516236 | N-(2-aminophenyl)-4-((4-(4-(2-morph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2ccc(OCCN3CCOCC3)cc2)cc1
Show InChI InChI=1S/C30H32N6O3/c31-26-3-1-2-4-28(26)34-29(37)24-7-5-22(6-8-24)21-33-30-32-14-13-27(35-30)23-9-11-25(12-10-23)39-20-17-36-15-18-38-19-16-36/h1-14H,15-21,31H2,(H,34,37)(H,32,33,35)
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n/an/a 80n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255263
PNG
(CHEMBL480026 | N-(2-aminophenyl)-4-((4-(6-(methylt...)
Show SMILES CSc1ccc(cn1)-c1ccnc(NCc2ccc(cc2)C(=O)Nc2ccccc2N)n1
Show InChI InChI=1S/C24H22N6OS/c1-32-22-11-10-18(15-27-22)20-12-13-26-24(30-20)28-14-16-6-8-17(9-7-16)23(31)29-21-5-3-2-4-19(21)25/h2-13,15H,14,25H2,1H3,(H,29,31)(H,26,28,30)
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n/an/a 90n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255424
PNG
(CHEMBL481998 | N-(2-aminophenyl)-4-((4-(4-(morphol...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2ccc(CN3CCOCC3)cc2)cc1
Show InChI InChI=1S/C29H30N6O2/c30-25-3-1-2-4-27(25)33-28(36)24-11-5-21(6-12-24)19-32-29-31-14-13-26(34-29)23-9-7-22(8-10-23)20-35-15-17-37-18-16-35/h1-14H,15-20,30H2,(H,33,36)(H,31,32,34)
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n/an/a 90n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255917
PNG
(CHEMBL480923 | N-(2-aminophenyl)-4-((3-(pyridin-3-...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2cccc(c2)-c2cccnc2)cc1
Show InChI InChI=1S/C25H22N4O/c26-23-8-1-2-9-24(23)29-25(30)19-12-10-18(11-13-19)16-28-22-7-3-5-20(15-22)21-6-4-14-27-17-21/h1-15,17,28H,16,26H2,(H,29,30)
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n/an/a 90n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255102
PNG
(CHEMBL481211 | N-(2-aminophenyl)-4-((6-(pyridin-3-...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2cncc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-20(19)29-23(30)17-9-7-16(8-10-17)12-27-22-15-26-14-21(28-22)18-4-3-11-25-13-18/h1-11,13-15H,12,24H2,(H,27,28)(H,29,30)
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n/an/a 110n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255469
PNG
(CHEMBL480043 | N-(2-aminophenyl)-4-((4-(4-(2-(dime...)
Show SMILES CN(C)CCOc1ccc(cc1)-c1ccnc(NCc2ccc(cc2)C(=O)Nc2ccccc2N)n1
Show InChI InChI=1S/C28H30N6O2/c1-34(2)17-18-36-23-13-11-21(12-14-23)25-15-16-30-28(33-25)31-19-20-7-9-22(10-8-20)27(35)32-26-6-4-3-5-24(26)29/h3-16H,17-19,29H2,1-2H3,(H,32,35)(H,30,31,33)
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n/an/a 120n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50234080
PNG
(CHEMBL258813 | N-(2-aminophenyl)-4-(3-(4-(pyridin-...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(\C=C\CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C25H22N6O/c26-21-7-1-2-8-23(21)30-24(32)19-11-9-18(10-12-19)5-3-15-28-25-29-16-13-22(31-25)20-6-4-14-27-17-20/h1-14,16-17H,15,26H2,(H,30,32)(H,28,29,31)/b5-3+
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n/an/a 130n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255470
PNG
(CHEMBL480044 | N-(2-aminophenyl)-4-((4-(3-(2-(dime...)
Show SMILES CN(C)CCOc1cccc(c1)-c1ccnc(NCc2ccc(cc2)C(=O)Nc2ccccc2N)n1
Show InChI InChI=1S/C28H30N6O2/c1-34(2)16-17-36-23-7-5-6-22(18-23)25-14-15-30-28(33-25)31-19-20-10-12-21(13-11-20)27(35)32-26-9-4-3-8-24(26)29/h3-15,18H,16-17,19,29H2,1-2H3,(H,32,35)(H,30,31,33)
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n/an/a 130n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255422
PNG
(4-((4-(1H-pyrazol-5-yl)pyrimidin-2-ylamino)methyl)...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cc[nH]n2)cc1
Show InChI InChI=1S/C21H19N7O/c22-16-3-1-2-4-17(16)26-20(29)15-7-5-14(6-8-15)13-24-21-23-11-9-18(27-21)19-10-12-25-28-19/h1-12H,13,22H2,(H,25,28)(H,26,29)(H,23,24,27)
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n/an/a 140n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255468
PNG
(CHEMBL515292 | N-(2-aminophenyl)-4-((4-(3-(2-morph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccc(OCCN3CCOCC3)c2)cc1
Show InChI InChI=1S/C30H32N6O3/c31-26-6-1-2-7-28(26)34-29(37)23-10-8-22(9-11-23)21-33-30-32-13-12-27(35-30)24-4-3-5-25(20-24)39-19-16-36-14-17-38-18-15-36/h1-13,20H,14-19,21,31H2,(H,34,37)(H,32,33,35)
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n/an/a 140n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255379
PNG
(CHEMBL520084 | N-(2-aminophenyl)-4-((4-(thiazol-2-...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2nccs2)cc1
Show InChI InChI=1S/C21H18N6OS/c22-16-3-1-2-4-17(16)26-19(28)15-7-5-14(6-8-15)13-25-21-24-10-9-18(27-21)20-23-11-12-29-20/h1-12H,13,22H2,(H,26,28)(H,24,25,27)
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n/an/a 140n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50255422
PNG
(4-((4-(1H-pyrazol-5-yl)pyrimidin-2-ylamino)methyl)...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cc[nH]n2)cc1
Show InChI InChI=1S/C21H19N7O/c22-16-3-1-2-4-17(16)26-20(29)15-7-5-14(6-8-15)13-24-21-23-11-9-18(27-21)19-10-12-25-28-19/h1-12H,13,22H2,(H,25,28)(H,26,29)(H,23,24,27)
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n/an/a 140n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC2


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a 150n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255321
PNG
(CHEMBL479637 | N-(2-aminophenyl)-4-((4-(6-cyanopyr...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2ccc(nc2)C#N)cc1
Show InChI InChI=1S/C24H19N7O/c25-13-19-10-9-18(15-28-19)21-11-12-27-24(31-21)29-14-16-5-7-17(8-6-16)23(32)30-22-4-2-1-3-20(22)26/h1-12,15H,14,26H2,(H,30,32)(H,27,29,31)
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n/an/a 160n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255260
PNG
(4-((4-amino-6-(pyridin-3-yl)pyrimidin-2-ylamino)me...)
Show SMILES Nc1cc(nc(NCc2ccc(cc2)C(=O)Nc2ccccc2N)n1)-c1cccnc1
Show InChI InChI=1S/C23H21N7O/c24-18-5-1-2-6-19(18)28-22(31)16-9-7-15(8-10-16)13-27-23-29-20(12-21(25)30-23)17-4-3-11-26-14-17/h1-12,14H,13,24H2,(H,28,31)(H3,25,27,29,30)
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n/an/a 170n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255099
PNG
(4-((2,3'-bipyridin-6-ylamino)methyl)-N-(2-aminophe...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2cccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C24H21N5O/c25-20-6-1-2-7-22(20)29-24(30)18-12-10-17(11-13-18)15-27-23-9-3-8-21(28-23)19-5-4-14-26-16-19/h1-14,16H,15,25H2,(H,27,28)(H,29,30)
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n/an/a 180n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255377
PNG
(CHEMBL480622 | N-(2-aminophenyl)-4-((4-(pyrazin-2-...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cnccn2)cc1
Show InChI InChI=1S/C22H19N7O/c23-17-3-1-2-4-18(17)28-21(30)16-7-5-15(6-8-16)13-27-22-26-10-9-19(29-22)20-14-24-11-12-25-20/h1-12,14H,13,23H2,(H,28,30)(H,26,27,29)
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n/an/a 190n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255100
PNG
(CHEMBL481997 | N-(2-aminophenyl)-4-((2-(pyridin-3-...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2ccnc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-20(19)28-23(30)17-9-7-16(8-10-17)14-27-21-11-13-26-22(29-21)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a 200n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255423
PNG
(CHEMBL520601 | N-(2-aminophenyl)-4-((4-(3-(hydroxy...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cc(CO)no2)cc1
Show InChI InChI=1S/C22H20N6O3/c23-17-3-1-2-4-18(17)26-21(30)15-7-5-14(6-8-15)12-25-22-24-10-9-19(27-22)20-11-16(13-29)28-31-20/h1-11,29H,12-13,23H2,(H,26,30)(H,24,25,27)
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n/an/a 210n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255323
PNG
(CHEMBL481988 | N-(2-aminophenyl)-4-((4-(6-(2-hydro...)
Show SMILES CC(C)(O)c1ccc(cn1)-c1ccnc(NCc2ccc(cc2)C(=O)Nc2ccccc2N)n1
Show InChI InChI=1S/C26H26N6O2/c1-26(2,34)23-12-11-19(16-29-23)21-13-14-28-25(32-21)30-15-17-7-9-18(10-8-17)24(33)31-22-6-4-3-5-20(22)27/h3-14,16,34H,15,27H2,1-2H3,(H,31,33)(H,28,30,32)
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n/an/a 230n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255376
PNG
(CHEMBL480430 | N-(2-aminophenyl)-4-((4-(6-(morphol...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2ccc(nc2)C(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C28H27N7O3/c29-22-3-1-2-4-24(22)33-26(36)20-7-5-19(6-8-20)17-32-28-30-12-11-23(34-28)21-9-10-25(31-18-21)27(37)35-13-15-38-16-14-35/h1-12,18H,13-17,29H2,(H,33,36)(H,30,32,34)
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n/an/a 250n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255322
PNG
(CHEMBL481795 | N-(2-aminophenyl)-4-((4-(6-(2-(meth...)
Show SMILES COCOC(C)(C)c1ccc(cn1)-c1ccnc(NCc2ccc(cc2)C(=O)Nc2ccccc2N)n1
Show InChI InChI=1S/C28H30N6O3/c1-28(2,37-18-36-3)25-13-12-21(17-31-25)23-14-15-30-27(34-23)32-16-19-8-10-20(11-9-19)26(35)33-24-7-5-4-6-22(24)29/h4-15,17H,16,18,29H2,1-3H3,(H,33,35)(H,30,32,34)
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n/an/a 250n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255146
PNG
(CHEMBL482002 | N-(2-aminophenyl)-4-((2-(methylthio...)
Show SMILES CSc1nc(NCc2ccc(cc2)C(=O)Nc2ccccc2N)cc(n1)-c1cccnc1
Show InChI InChI=1S/C24H22N6OS/c1-32-24-29-21(18-5-4-12-26-15-18)13-22(30-24)27-14-16-8-10-17(11-9-16)23(31)28-20-7-3-2-6-19(20)25/h2-13,15H,14,25H2,1H3,(H,28,31)(H,27,29,30)
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n/an/a 250n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a 290n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC2


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50255422
PNG
(4-((4-(1H-pyrazol-5-yl)pyrimidin-2-ylamino)methyl)...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cc[nH]n2)cc1
Show InChI InChI=1S/C21H19N7O/c22-16-3-1-2-4-17(16)26-20(29)15-7-5-14(6-8-15)13-24-21-23-11-9-18(27-21)19-10-12-25-28-19/h1-12H,13,22H2,(H,25,28)(H,26,29)(H,23,24,27)
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n/an/a 320n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255324
PNG
(5-(2-(4-(2-aminophenylcarbamoyl)benzylamino)pyrimi...)
Show SMILES CN(C)C(=O)c1ccc(cn1)-c1ccnc(NCc2ccc(cc2)C(=O)Nc2ccccc2N)n1
Show InChI InChI=1S/C26H25N7O2/c1-33(2)25(35)23-12-11-19(16-29-23)21-13-14-28-26(32-21)30-15-17-7-9-18(10-8-17)24(34)31-22-6-4-3-5-20(22)27/h3-14,16H,15,27H2,1-2H3,(H,31,34)(H,28,30,32)
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n/an/a 420n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255916
PNG
((E)-N-(2-aminophenyl)-3-(4-((4-(pyridin-3-yl)pyrim...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C25H22N6O/c26-21-5-1-2-6-23(21)30-24(32)12-11-18-7-9-19(10-8-18)16-29-25-28-15-13-22(31-25)20-4-3-14-27-17-20/h1-15,17H,16,26H2,(H,30,32)(H,28,29,31)/b12-11+
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n/an/a 1.20E+3n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a 1.66E+3n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255915
PNG
(CHEMBL481727 | N-(2-aminophenyl)-4-(4-(pyridin-3-y...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(Nc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C22H18N6O/c23-18-5-1-2-6-20(18)27-21(29)15-7-9-17(10-8-15)26-22-25-13-11-19(28-22)16-4-3-12-24-14-16/h1-14H,23H2,(H,27,29)(H,25,26,28)
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n/an/a 2.00E+3n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50255422
PNG
(4-((4-(1H-pyrazol-5-yl)pyrimidin-2-ylamino)methyl)...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cc[nH]n2)cc1
Show InChI InChI=1S/C21H19N7O/c22-16-3-1-2-4-17(16)26-20(29)15-7-5-14(6-8-15)13-24-21-23-11-9-18(27-21)19-10-12-25-28-19/h1-12H,13,22H2,(H,25,28)(H,26,29)(H,23,24,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC5


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50255422
PNG
(4-((4-(1H-pyrazol-5-yl)pyrimidin-2-ylamino)methyl)...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cc[nH]n2)cc1
Show InChI InChI=1S/C21H19N7O/c22-16-3-1-2-4-17(16)26-20(29)15-7-5-14(6-8-15)13-24-21-23-11-9-18(27-21)19-10-12-25-28-19/h1-12H,13,22H2,(H,25,28)(H,26,29)(H,23,24,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC5


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC7


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255857
PNG
(CHEMBL481556 | N-(2-aminophenyl)-3-((4-(pyridin-3-...)
Show SMILES Nc1ccccc1NC(=O)c1cccc(CNc2nccc(n2)-c2cccnc2)c1
Show InChI InChI=1S/C23H20N6O/c24-19-8-1-2-9-21(19)28-22(30)17-6-3-5-16(13-17)14-27-23-26-12-10-20(29-23)18-7-4-11-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a>2.00E+4n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255856
PNG
(2-amino-N-(4-((4-(pyridin-3-yl)pyrimidin-2-ylamino...)
Show SMILES Nc1ccccc1C(=O)Nc1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-20-6-2-1-5-19(20)22(30)28-18-9-7-16(8-10-18)14-27-23-26-13-11-21(29-23)17-4-3-12-25-15-17/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a>2.00E+4n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM50255422
PNG
(4-((4-(1H-pyrazol-5-yl)pyrimidin-2-ylamino)methyl)...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cc[nH]n2)cc1
Show InChI InChI=1S/C21H19N7O/c22-16-3-1-2-4-17(16)26-20(29)15-7-5-14(6-8-15)13-24-21-23-11-9-18(27-21)19-10-12-25-28-19/h1-12H,13,22H2,(H,25,28)(H,26,29)(H,23,24,27)
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n/an/a>2.00E+4n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC7


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50255422
PNG
(4-((4-(1H-pyrazol-5-yl)pyrimidin-2-ylamino)methyl)...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cc[nH]n2)cc1
Show InChI InChI=1S/C21H19N7O/c22-16-3-1-2-4-17(16)26-20(29)15-7-5-14(6-8-15)13-24-21-23-11-9-18(27-21)19-10-12-25-28-19/h1-12H,13,22H2,(H,25,28)(H,26,29)(H,23,24,27)
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n/an/a>2.00E+4n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50255855
PNG
(CHEMBL519601 | N-phenyl-4-((4-(pyridin-3-yl)pyrimi...)
Show SMILES O=C(Nc1ccccc1)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H19N5O/c29-22(27-20-6-2-1-3-7-20)18-10-8-17(9-11-18)15-26-23-25-14-12-21(28-23)19-5-4-13-24-16-19/h1-14,16H,15H2,(H,27,29)(H,25,26,28)
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n/an/a>2.50E+4n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 644-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.048
BindingDB Entry DOI: 10.7270/Q2PN95J1
More data for this
Ligand-Target Pair