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PubMed code 18809328

Compile data set for download or QSAR
Found 64 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 5


(Homo sapiens (Human))
BDBM25146
PNG
(2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r|
Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC5


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM25146
PNG
(2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r|
Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC7


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 4


(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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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC4


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50258539
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC4


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
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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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 4


(Homo sapiens (Human))
BDBM25146
PNG
(2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r|
Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC4


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50258539
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM50258539
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC7


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50258539
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC5


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM25146
PNG
(2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r|
Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 5


(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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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC5


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 7


(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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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC7


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50258539
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258539
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258574
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C29H38N4O2/c1-3-25(34)11-5-4-6-12-26(32-29(35)22-15-17-33(2)18-16-22)28-30-20-27(31-28)24-14-13-21-9-7-8-10-23(21)19-24/h7-10,13-14,19-20,22,26H,3-6,11-12,15-18H2,1-2H3,(H,30,31)(H,32,35)/t26-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50258574
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C29H38N4O2/c1-3-25(34)11-5-4-6-12-26(32-29(35)22-15-17-33(2)18-16-22)28-30-20-27(31-28)24-14-13-21-9-7-8-10-23(21)19-24/h7-10,13-14,19-20,22,26H,3-6,11-12,15-18H2,1-2H3,(H,30,31)(H,32,35)/t26-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275647
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C30H40N4O2/c1-3-9-26(35)12-5-4-6-13-27(33-30(36)23-16-18-34(2)19-17-23)29-31-21-28(32-29)25-15-14-22-10-7-8-11-24(22)20-25/h7-8,10-11,14-15,20-21,23,27H,3-6,9,12-13,16-19H2,1-2H3,(H,31,32)(H,33,36)/t27-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50258539
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50275647
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C30H40N4O2/c1-3-9-26(35)12-5-4-6-13-27(33-30(36)23-16-18-34(2)19-17-23)29-31-21-28(32-29)25-15-14-22-10-7-8-11-24(22)20-25/h7-8,10-11,14-15,20-21,23,27H,3-6,9,12-13,16-19H2,1-2H3,(H,31,32)(H,33,36)/t27-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50258539
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC2


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
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 30n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
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 43n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50238632
PNG
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r|
Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275542
PNG
((S)-N-(1-(5-(biphenyl-4-yl)-1H-imidazol-2-yl)-7-ox...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C30H38N4O2/c1-22(35)9-5-3-8-12-27(33-30(36)26-17-19-34(2)20-18-26)29-31-21-28(32-29)25-15-13-24(14-16-25)23-10-6-4-7-11-23/h4,6-7,10-11,13-16,21,26-27H,3,5,8-9,12,17-20H2,1-2H3,(H,31,32)(H,33,36)/t27-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275995
PNG
((S)-3-nitro-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)...)
Show SMILES CC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc(c1)[N+]([O-])=O)c1nc(c[nH]1)-c1ccccc1 |r|
Show InChI InChI=1S/C23H26N4O5S/c1-17(28)9-4-2-7-14-21(23-24-16-22(25-23)18-10-5-3-6-11-18)26-33(31,32)20-13-8-12-19(15-20)27(29)30/h3,5-6,8,10-13,15-16,21,26H,2,4,7,9,14H2,1H3,(H,24,25)/t21-/m0/s1
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n/an/a 55n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM25144
PNG
((2S)-2-[(1-methylpiperidin-2-yl)formamido]-8-oxo-N...)
Show SMILES CN1CCCCC1C(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc1nc(cs1)-c1ccccc1 |r|
Show InChI InChI=1S/C25H34N4O3S/c1-18(30)11-5-3-8-14-20(26-24(32)22-15-9-10-16-29(22)2)23(31)28-25-27-21(17-33-25)19-12-6-4-7-13-19/h4,6-7,12-13,17,20,22H,3,5,8-11,14-16H2,1-2H3,(H,26,32)(H,27,28,31)/t20-,22?/m0/s1
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n/an/a 55n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
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 57n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM25146
PNG
(2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r|
Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1
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n/an/a 59n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275648
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CCCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C31H42N4O2/c1-3-4-12-27(36)13-6-5-7-14-28(34-31(37)24-17-19-35(2)20-18-24)30-32-22-29(33-30)26-16-15-23-10-8-9-11-25(23)21-26/h8-11,15-16,21-22,24,28H,3-7,12-14,17-20H2,1-2H3,(H,32,33)(H,34,37)/t28-/m0/s1
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n/an/a 74n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275492
PNG
((S)-N-(1-(5-(4-chlorophenyl)-1H-imidazol-2-yl)-7-o...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C24H33ClN4O2/c1-17(30)6-4-3-5-7-21(28-24(31)19-12-14-29(2)15-13-19)23-26-16-22(27-23)18-8-10-20(25)11-9-18/h8-11,16,19,21H,3-7,12-15H2,1-2H3,(H,26,27)(H,28,31)/t21-/m0/s1
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n/an/a 75n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 2


(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 82n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC2


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275493
PNG
((S)-N-(1-(5-(3-chlorophenyl)-1H-imidazol-2-yl)-7-o...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C24H33ClN4O2/c1-17(30)7-4-3-5-10-21(28-24(31)18-11-13-29(2)14-12-18)23-26-16-22(27-23)19-8-6-9-20(25)15-19/h6,8-9,15-16,18,21H,3-5,7,10-14H2,1-2H3,(H,26,27)(H,28,31)/t21-/m0/s1
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n/an/a 90n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275491
PNG
((S)-N-(1-(5-(4-bromophenyl)-1H-imidazol-2-yl)-7-ox...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C24H33BrN4O2/c1-17(30)6-4-3-5-7-21(28-24(31)19-12-14-29(2)15-13-19)23-26-16-22(27-23)18-8-10-20(25)11-9-18/h8-11,16,19,21H,3-7,12-15H2,1-2H3,(H,26,27)(H,28,31)/t21-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM25146
PNG
(2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r|
Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC2


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275952
PNG
((S)-3-cyano-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)...)
Show SMILES CC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc(c1)C#N)c1nc(c[nH]1)-c1ccccc1 |r|
Show InChI InChI=1S/C24H26N4O3S/c1-18(29)9-4-2-7-14-22(24-26-17-23(27-24)20-11-5-3-6-12-20)28-32(30,31)21-13-8-10-19(15-21)16-25/h3,5-6,8,10-13,15,17,22,28H,2,4,7,9,14H2,1H3,(H,26,27)/t22-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275574
PNG
((S)-N-(1-(5-(4-cyanophenyl)-1H-imidazol-2-yl)-7-ox...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H33N5O2/c1-18(31)6-4-3-5-7-22(29-25(32)21-12-14-30(2)15-13-21)24-27-17-23(28-24)20-10-8-19(16-26)9-11-20/h8-11,17,21-22H,3-7,12-15H2,1-2H3,(H,27,28)(H,29,32)/t22-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM25146
PNG
(2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r|
Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1
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n/an/a 122n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275997
PNG
((S)-3-fluoro-4-nitro-N-(7-oxo-1-(5-phenyl-1H-imida...)
Show SMILES CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(c(F)c1)[N+]([O-])=O)c1nc(c[nH]1)-c1ccccc1 |r|
Show InChI InChI=1S/C23H25FN4O5S/c1-16(29)8-4-2-7-11-20(23-25-15-21(26-23)17-9-5-3-6-10-17)27-34(32,33)18-12-13-22(28(30)31)19(24)14-18/h3,5-6,9-10,12-15,20,27H,2,4,7-8,11H2,1H3,(H,25,26)/t20-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50276037
PNG
((S)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)th...)
Show SMILES CC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1nc(c[nH]1)-c1ccccc1 |r|
Show InChI InChI=1S/C21H24N4O2S/c1-15(26)8-4-2-7-11-17(25-21(27)19-13-22-14-28-19)20-23-12-18(24-20)16-9-5-3-6-10-16/h3,5-6,9-10,12-14,17H,2,4,7-8,11H2,1H3,(H,23,24)(H,25,27)/t17-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50276035
PNG
((S)-3-cyano-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)...)
Show SMILES CC(=O)CCCCC[C@H](NC(=O)c1cccc(c1)C#N)c1nc(c[nH]1)-c1ccccc1 |r|
Show InChI InChI=1S/C25H26N4O2/c1-18(30)9-4-2-7-14-22(29-25(31)21-13-8-10-19(15-21)16-26)24-27-17-23(28-24)20-11-5-3-6-12-20/h3,5-6,8,10-13,15,17,22H,2,4,7,9,14H2,1H3,(H,27,28)(H,29,31)/t22-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50275648
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CCCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C31H42N4O2/c1-3-4-12-27(36)13-6-5-7-14-28(34-31(37)24-17-19-35(2)20-18-24)30-32-22-29(33-30)26-16-15-23-10-8-9-11-25(23)21-26/h8-11,15-16,21-22,24,28H,3-7,12-14,17-20H2,1-2H3,(H,32,33)(H,34,37)/t28-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275540
PNG
((S)-N-(1-(5-(2-chlorophenyl)-1H-imidazol-2-yl)-7-o...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccccc1Cl |r|
Show InChI InChI=1S/C24H33ClN4O2/c1-17(30)8-4-3-5-11-21(28-24(31)18-12-14-29(2)15-13-18)23-26-16-22(27-23)19-9-6-7-10-20(19)25/h6-7,9-10,16,18,21H,3-5,8,11-15H2,1-2H3,(H,26,27)(H,28,31)/t21-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275951
PNG
((S)-4-cyano-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)...)
Show SMILES CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(cc1)C#N)c1nc(c[nH]1)-c1ccccc1 |r|
Show InChI InChI=1S/C24H26N4O3S/c1-18(29)8-4-2-7-11-22(24-26-17-23(27-24)20-9-5-3-6-10-20)28-32(30,31)21-14-12-19(16-25)13-15-21/h3,5-6,9-10,12-15,17,22,28H,2,4,7-8,11H2,1H3,(H,26,27)/t22-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275609
PNG
((S)-N-(1-(5-(benzo[b]thiophen-3-yl)-1H-imidazol-2-...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1csc2ccccc12 |r|
Show InChI InChI=1S/C26H34N4O2S/c1-18(31)8-4-3-5-10-22(29-26(32)19-12-14-30(2)15-13-19)25-27-16-23(28-25)21-17-33-24-11-7-6-9-20(21)24/h6-7,9,11,16-17,19,22H,3-5,8,10,12-15H2,1-2H3,(H,27,28)(H,29,32)/t22-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275369
PNG
((S)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)-3...)
Show SMILES CC(=O)CCCCC[C@H](NC(=O)CCN1CCCCC1)c1nc(c[nH]1)-c1ccccc1 |r|
Show InChI InChI=1S/C25H36N4O2/c1-20(30)11-5-2-8-14-22(27-24(31)15-18-29-16-9-4-10-17-29)25-26-19-23(28-25)21-12-6-3-7-13-21/h3,6-7,12-13,19,22H,2,4-5,8-11,14-18H2,1H3,(H,26,28)(H,27,31)/t22-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275490
PNG
(3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-((S)-7-oxo-1-...)
Show SMILES CC(=O)CCCCC[C@H](NC(=O)CCN1CC2CCC1C2)c1nc(c[nH]1)-c1ccccc1 |r,THB:13:14:17.18:20|
Show InChI InChI=1S/C26H36N4O2/c1-19(31)8-4-2-7-11-23(26-27-17-24(29-26)21-9-5-3-6-10-21)28-25(32)14-15-30-18-20-12-13-22(30)16-20/h3,5-6,9-10,17,20,22-23H,2,4,7-8,11-16,18H2,1H3,(H,27,29)(H,28,32)/t20?,22?,23-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275333
PNG
(1-methyl-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl...)
Show SMILES CN1CCCC(C1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccccc1 |r|
Show InChI InChI=1S/C24H34N4O2/c1-18(29)10-5-3-8-14-21(27-24(30)20-13-9-15-28(2)17-20)23-25-16-22(26-23)19-11-6-4-7-12-19/h4,6-7,11-12,16,20-21H,3,5,8-10,13-15,17H2,1-2H3,(H,25,26)(H,27,30)/t20?,21-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275577
PNG
((S)-1-methyl-N-(7-oxo-1-(5-(thiophen-3-yl)-1H-imid...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccsc1 |r|
Show InChI InChI=1S/C22H32N4O2S/c1-16(27)6-4-3-5-7-19(25-22(28)17-8-11-26(2)12-9-17)21-23-14-20(24-21)18-10-13-29-15-18/h10,13-15,17,19H,3-9,11-12H2,1-2H3,(H,23,24)(H,25,28)/t19-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275996
PNG
((S)-4-methoxy-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-y...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccccc1 |r|
Show InChI InChI=1S/C24H29N3O4S/c1-18(28)9-5-3-8-12-22(24-25-17-23(26-24)19-10-6-4-7-11-19)27-32(29,30)21-15-13-20(31-2)14-16-21/h4,6-7,10-11,13-17,22,27H,3,5,8-9,12H2,1-2H3,(H,25,26)/t22-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275334
PNG
((S)-1-methyl-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccccc1 |r|
Show InChI InChI=1S/C24H34N4O2/c1-18(29)9-5-3-8-12-21(27-24(30)20-13-15-28(2)16-14-20)23-25-17-22(26-23)19-10-6-4-7-11-19/h4,6-7,10-11,17,20-21H,3,5,8-9,12-16H2,1-2H3,(H,25,26)(H,27,30)/t21-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275994
PNG
((S)-2-cyano-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)...)
Show SMILES CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccccc1C#N)c1nc(c[nH]1)-c1ccccc1 |r|
Show InChI InChI=1S/C24H26N4O3S/c1-18(29)10-4-2-7-14-21(24-26-17-22(27-24)19-11-5-3-6-12-19)28-32(30,31)23-15-9-8-13-20(23)16-25/h3,5-6,8-9,11-13,15,17,21,28H,2,4,7,10,14H2,1H3,(H,26,27)/t21-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50276038
PNG
(1-methyl-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl...)
Show SMILES CN1CCC(C1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccccc1 |r|
Show InChI InChI=1S/C23H32N4O2/c1-17(28)9-5-3-8-12-20(26-23(29)19-13-14-27(2)16-19)22-24-15-21(25-22)18-10-6-4-7-11-18/h4,6-7,10-11,15,19-20H,3,5,8-9,12-14,16H2,1-2H3,(H,24,25)(H,26,29)/t19?,20-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50276036
PNG
((S)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)-2...)
Show SMILES CC(=O)CCCCC[C@H](NC(=O)c1ccc2OCCOc2c1)c1nc(c[nH]1)-c1ccccc1 |r|
Show InChI InChI=1S/C26H29N3O4/c1-18(30)8-4-2-7-11-21(25-27-17-22(28-25)19-9-5-3-6-10-19)29-26(31)20-12-13-23-24(16-20)33-15-14-32-23/h3,5-6,9-10,12-13,16-17,21H,2,4,7-8,11,14-15H2,1H3,(H,27,28)(H,29,31)/t21-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM25146
PNG
(2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r|
Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1
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n/an/a 340n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275541
PNG
((S)-N-(1-(5-(4-fluorophenyl)-1H-imidazol-2-yl)-7-o...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H33FN4O2/c1-17(30)6-4-3-5-7-21(28-24(31)19-12-14-29(2)15-13-19)23-26-16-22(27-23)18-8-10-20(25)11-9-18/h8-11,16,19,21H,3-7,12-15H2,1-2H3,(H,26,27)(H,28,31)/t21-/m0/s1
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n/an/a 380n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275575
PNG
((S)-N-(1-(5-(3-cyanophenyl)-1H-imidazol-2-yl)-7-ox...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1cccc(c1)C#N |r|
Show InChI InChI=1S/C25H33N5O2/c1-18(31)7-4-3-5-10-22(29-25(32)20-11-13-30(2)14-12-20)24-27-17-23(28-24)21-9-6-8-19(15-21)16-26/h6,8-9,15,17,20,22H,3-5,7,10-14H2,1-2H3,(H,27,28)(H,29,32)/t22-/m0/s1
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n/an/a 480n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275335
PNG
((S)-2-(4-methylpiperazin-1-yl)-N-(7-oxo-1-(5-pheny...)
Show SMILES CN1CCN(CC(=O)N[C@@H](CCCCCC(C)=O)c2nc(c[nH]2)-c2ccccc2)CC1 |r|
Show InChI InChI=1S/C24H35N5O2/c1-19(30)9-5-3-8-12-21(26-23(31)18-29-15-13-28(2)14-16-29)24-25-17-22(27-24)20-10-6-4-7-11-20/h4,6-7,10-11,17,21H,3,5,8-9,12-16,18H2,1-2H3,(H,25,27)(H,26,31)/t21-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275576
PNG
((S)-1-methyl-N-(7-oxo-1-(5-(pyridin-2-yl)-1H-imida...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccccn1 |r|
Show InChI InChI=1S/C23H33N5O2/c1-17(29)8-4-3-5-10-20(27-23(30)18-11-14-28(2)15-12-18)22-25-16-21(26-22)19-9-6-7-13-24-19/h6-7,9,13,16,18,20H,3-5,8,10-12,14-15H2,1-2H3,(H,25,26)(H,27,30)/t20-/m0/s1
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n/an/a>500n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275332
PNG
(1-methyl-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl...)
Show SMILES CN1CCCCC1C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccccc1 |r|
Show InChI InChI=1S/C24H34N4O2/c1-18(29)11-5-3-8-14-20(27-24(30)22-15-9-10-16-28(22)2)23-25-17-21(26-23)19-12-6-4-7-13-19/h4,6-7,12-13,17,20,22H,3,5,8-11,14-16H2,1-2H3,(H,25,26)(H,27,30)/t20-,22?/m0/s1
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n/an/a 710n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50258574
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C29H38N4O2/c1-3-25(34)11-5-4-6-12-26(32-29(35)22-15-17-33(2)18-16-22)28-30-20-27(31-28)24-14-13-21-9-7-8-10-23(21)19-24/h7-10,13-14,19-20,22,26H,3-6,11-12,15-18H2,1-2H3,(H,30,31)(H,32,35)/t26-/m0/s1
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n/an/a 800n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50275647
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C30H40N4O2/c1-3-9-26(35)12-5-4-6-13-27(33-30(36)23-16-18-34(2)19-17-23)29-31-21-28(32-29)25-15-14-22-10-7-8-11-24(22)20-25/h7-8,10-11,14-15,20-21,23,27H,3-6,9,12-13,16-19H2,1-2H3,(H,31,32)(H,33,36)/t27-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275611
PNG
((S)-1-methyl-N-(1-(4-methyl-5-phenyl-1H-imidazol-2...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c(C)[nH]1)-c1ccccc1 |r|
Show InChI InChI=1S/C25H36N4O2/c1-18(30)10-6-4-9-13-22(27-25(31)21-14-16-29(3)17-15-21)24-26-19(2)23(28-24)20-11-7-5-8-12-20/h5,7-8,11-12,21-22H,4,6,9-10,13-17H2,1-3H3,(H,26,28)(H,27,31)/t22-/m0/s1
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n/an/a>1.50E+3n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50275648
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CCCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C31H42N4O2/c1-3-4-12-27(36)13-6-5-7-14-28(34-31(37)24-17-19-35(2)20-18-24)30-32-22-29(33-30)26-16-15-23-10-8-9-11-25(23)21-26/h8-11,15-16,21-22,24,28H,3-7,12-14,17-20H2,1-2H3,(H,32,33)(H,34,37)/t28-/m0/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275610
PNG
((S)-N-(1-(5-tert-butyl-1H-imidazol-2-yl)-7-oxoocty...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1ncc([nH]1)C(C)(C)C |r|
Show InChI InChI=1S/C22H38N4O2/c1-16(27)9-7-6-8-10-18(20-23-15-19(25-20)22(2,3)4)24-21(28)17-11-13-26(5)14-12-17/h15,17-18H,6-14H2,1-5H3,(H,23,25)(H,24,28)/t18-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%