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Compile Data Set for Download or QSAR

Found 15 hits from CREST Research Project   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histone deacetylase 4


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 20n/an/an/an/an/an/a



CREST Research Project

Curated by ChEMBL


Assay Description
Inhibition of human histone deacetylase 4 prepared from 293T cells


Bioorg Med Chem Lett 14: 5343-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.016
BindingDB Entry DOI: 10.7270/Q2222VJ6
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 20n/an/an/an/an/an/a



CREST Research Project

Curated by ChEMBL


Assay Description
Inhibition of human histone deacetylase 1 prepared from 293T cells


Bioorg Med Chem Lett 14: 5343-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.016
BindingDB Entry DOI: 10.7270/Q2222VJ6
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 20n/an/an/an/an/an/a



CREST Research Project

Curated by ChEMBL


Assay Description
Inhibition of human histone deacetylase 6 prepared from 293T cells


Bioorg Med Chem Lett 14: 5343-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.016
BindingDB Entry DOI: 10.7270/Q2222VJ6
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50153767
PNG
((5S,8R,11S,13aR)-5-sec-Butyl-8-(4-methoxy-benzyl)-...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCSCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C30H41F3N4O6S/c1-4-18(2)25-29(42)37-14-7-9-23(37)28(41)34-21(8-5-6-15-44-17-24(38)30(31,32)33)26(39)35-22(27(40)36-25)16-19-10-12-20(43-3)13-11-19/h10-13,18,21-23,25H,4-9,14-17H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)/t18?,21-,22+,23+,25-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



CREST Research Project

Curated by ChEMBL


Assay Description
Inhibition of human histone deacetylase 1 prepared from 293T cells


Bioorg Med Chem Lett 14: 5343-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.016
BindingDB Entry DOI: 10.7270/Q2222VJ6
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 40n/an/an/an/an/an/a



CREST Research Project

Curated by ChEMBL


Assay Description
Inhibition of human histone deacetylase 8 prepared from 293T cells


Bioorg Med Chem Lett 14: 5343-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.016
BindingDB Entry DOI: 10.7270/Q2222VJ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase


(Homo sapiens (human))
BDBM50153767
PNG
((5S,8R,11S,13aR)-5-sec-Butyl-8-(4-methoxy-benzyl)-...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCSCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C30H41F3N4O6S/c1-4-18(2)25-29(42)37-14-7-9-23(37)28(41)34-21(8-5-6-15-44-17-24(38)30(31,32)33)26(39)35-22(27(40)36-25)16-19-10-12-20(43-3)13-11-19/h10-13,18,21-23,25H,4-9,14-17H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)/t18?,21-,22+,23+,25-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



CREST Research Project

Curated by ChEMBL


Assay Description
Inhibition of human histone deacetylase 6 prepared from 293T cells


Bioorg Med Chem Lett 14: 5343-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.016
BindingDB Entry DOI: 10.7270/Q2222VJ6
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50153767
PNG
((5S,8R,11S,13aR)-5-sec-Butyl-8-(4-methoxy-benzyl)-...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCSCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C30H41F3N4O6S/c1-4-18(2)25-29(42)37-14-7-9-23(37)28(41)34-21(8-5-6-15-44-17-24(38)30(31,32)33)26(39)35-22(27(40)36-25)16-19-10-12-20(43-3)13-11-19/h10-13,18,21-23,25H,4-9,14-17H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)/t18?,21-,22+,23+,25-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



CREST Research Project

Curated by ChEMBL


Assay Description
Inhibition of human histone deacetylase 4 prepared from 293T cells


Bioorg Med Chem Lett 14: 5343-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.016
BindingDB Entry DOI: 10.7270/Q2222VJ6
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (human))
BDBM50153767
PNG
((5S,8R,11S,13aR)-5-sec-Butyl-8-(4-methoxy-benzyl)-...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCSCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C30H41F3N4O6S/c1-4-18(2)25-29(42)37-14-7-9-23(37)28(41)34-21(8-5-6-15-44-17-24(38)30(31,32)33)26(39)35-22(27(40)36-25)16-19-10-12-20(43-3)13-11-19/h10-13,18,21-23,25H,4-9,14-17H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)/t18?,21-,22+,23+,25-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



CREST Research Project

Curated by ChEMBL


Assay Description
Inhibition of human histone deacetylase 8 prepared from 293T cells


Bioorg Med Chem Lett 14: 5343-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.016
BindingDB Entry DOI: 10.7270/Q2222VJ6
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (human))
BDBM50153766
PNG
((5S,8R,11S,13aR)-5-sec-Butyl-8-(4-methoxy-benzyl)-...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C30H41F3N4O6/c1-4-18(2)25-29(42)37-16-8-10-23(37)28(41)34-21(9-6-5-7-11-24(38)30(31,32)33)26(39)35-22(27(40)36-25)17-19-12-14-20(43-3)15-13-19/h12-15,18,21-23,25H,4-11,16-17H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)/t18?,21-,22+,23+,25-/m0/s1
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n/an/a 370n/an/an/an/an/an/a



CREST Research Project

Curated by ChEMBL


Assay Description
Inhibition of human histone deacetylase 8 prepared from 293T cells


Bioorg Med Chem Lett 14: 5343-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.016
BindingDB Entry DOI: 10.7270/Q2222VJ6
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50153766
PNG
((5S,8R,11S,13aR)-5-sec-Butyl-8-(4-methoxy-benzyl)-...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C30H41F3N4O6/c1-4-18(2)25-29(42)37-16-8-10-23(37)28(41)34-21(9-6-5-7-11-24(38)30(31,32)33)26(39)35-22(27(40)36-25)17-19-12-14-20(43-3)15-13-19/h12-15,18,21-23,25H,4-11,16-17H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)/t18?,21-,22+,23+,25-/m0/s1
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n/an/a 610n/an/an/an/an/an/a



CREST Research Project

Curated by ChEMBL


Assay Description
Inhibition of human histone deacetylase 4 prepared from 293T cells


Bioorg Med Chem Lett 14: 5343-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.016
BindingDB Entry DOI: 10.7270/Q2222VJ6
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50153766
PNG
((5S,8R,11S,13aR)-5-sec-Butyl-8-(4-methoxy-benzyl)-...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C30H41F3N4O6/c1-4-18(2)25-29(42)37-16-8-10-23(37)28(41)34-21(9-6-5-7-11-24(38)30(31,32)33)26(39)35-22(27(40)36-25)17-19-12-14-20(43-3)15-13-19/h12-15,18,21-23,25H,4-11,16-17H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)/t18?,21-,22+,23+,25-/m0/s1
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n/an/a 730n/an/an/an/an/an/a



CREST Research Project

Curated by ChEMBL


Assay Description
Inhibition of human histone deacetylase 1 prepared from 293T cells


Bioorg Med Chem Lett 14: 5343-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.016
BindingDB Entry DOI: 10.7270/Q2222VJ6
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (human))
BDBM50153765
PNG
((5S,8R,11S,13aR)-5-sec-Butyl-8-(4-methoxy-benzyl)-...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C31H41F5N4O6/c1-4-18(2)25-29(45)40-16-8-10-23(40)28(44)37-21(9-6-5-7-11-24(41)30(32,33)31(34,35)36)26(42)38-22(27(43)39-25)17-19-12-14-20(46-3)15-13-19/h12-15,18,21-23,25H,4-11,16-17H2,1-3H3,(H,37,44)(H,38,42)(H,39,43)/t18?,21-,22+,23+,25-/m0/s1
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n/an/a 780n/an/an/an/an/an/a



CREST Research Project

Curated by ChEMBL


Assay Description
Inhibition of human histone deacetylase 8 prepared from 293T cells


Bioorg Med Chem Lett 14: 5343-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.016
BindingDB Entry DOI: 10.7270/Q2222VJ6
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50153765
PNG
((5S,8R,11S,13aR)-5-sec-Butyl-8-(4-methoxy-benzyl)-...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C31H41F5N4O6/c1-4-18(2)25-29(45)40-16-8-10-23(40)28(44)37-21(9-6-5-7-11-24(41)30(32,33)31(34,35)36)26(42)38-22(27(43)39-25)17-19-12-14-20(46-3)15-13-19/h12-15,18,21-23,25H,4-11,16-17H2,1-3H3,(H,37,44)(H,38,42)(H,39,43)/t18?,21-,22+,23+,25-/m0/s1
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n/an/a 850n/an/an/an/an/an/a



CREST Research Project

Curated by ChEMBL


Assay Description
Inhibition of human histone deacetylase 1 prepared from 293T cells


Bioorg Med Chem Lett 14: 5343-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.016
BindingDB Entry DOI: 10.7270/Q2222VJ6
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50153766
PNG
((5S,8R,11S,13aR)-5-sec-Butyl-8-(4-methoxy-benzyl)-...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C30H41F3N4O6/c1-4-18(2)25-29(42)37-16-8-10-23(37)28(41)34-21(9-6-5-7-11-24(38)30(31,32)33)26(39)35-22(27(40)36-25)17-19-12-14-20(43-3)15-13-19/h12-15,18,21-23,25H,4-11,16-17H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)/t18?,21-,22+,23+,25-/m0/s1
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n/an/a 1.44E+3n/an/an/an/an/an/a



CREST Research Project

Curated by ChEMBL


Assay Description
Inhibition of human histone deacetylase 6 prepared from 293T cells


Bioorg Med Chem Lett 14: 5343-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.016
BindingDB Entry DOI: 10.7270/Q2222VJ6
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50153765
PNG
((5S,8R,11S,13aR)-5-sec-Butyl-8-(4-methoxy-benzyl)-...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C31H41F5N4O6/c1-4-18(2)25-29(45)40-16-8-10-23(40)28(44)37-21(9-6-5-7-11-24(41)30(32,33)31(34,35)36)26(42)38-22(27(43)39-25)17-19-12-14-20(46-3)15-13-19/h12-15,18,21-23,25H,4-11,16-17H2,1-3H3,(H,37,44)(H,38,42)(H,39,43)/t18?,21-,22+,23+,25-/m0/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



CREST Research Project

Curated by ChEMBL


Assay Description
Inhibition of human histone deacetylase 6 prepared from 293T cells


Bioorg Med Chem Lett 14: 5343-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.016
BindingDB Entry DOI: 10.7270/Q2222VJ6
More data for this
Ligand-Target Pair