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PubMed code 17691763

Compile data set for download or QSAR
Found 20 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))
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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Article
PubMed
n/an/a 20n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 in HeLa cells


J Med Chem 50: 4405-18 (2007)


Article DOI: 10.1021/jm0703136
BindingDB Entry DOI: 10.7270/Q2MC8ZQ1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50219425
PNG
(CHEMBL242533 | N-hydroxy-3-[3-(1H-indole-2-carbony...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C18H14N2O3/c21-17(20-23)9-8-12-4-3-6-14(10-12)18(22)16-11-13-5-1-2-7-15(13)19-16/h1-11,19,23H,(H,20,21)/b9-8+
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n/an/a 31n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 in HeLa cells


J Med Chem 50: 4405-18 (2007)


Article DOI: 10.1021/jm0703136
BindingDB Entry DOI: 10.7270/Q2MC8ZQ1
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50219425
PNG
(CHEMBL242533 | N-hydroxy-3-[3-(1H-indole-2-carbony...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C18H14N2O3/c21-17(20-23)9-8-12-4-3-6-14(10-12)18(22)16-11-13-5-1-2-7-15(13)19-16/h1-11,19,23H,(H,20,21)/b9-8+
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n/an/a 32n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC8


J Med Chem 50: 4405-18 (2007)


Article DOI: 10.1021/jm0703136
BindingDB Entry DOI: 10.7270/Q2MC8ZQ1
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50219425
PNG
(CHEMBL242533 | N-hydroxy-3-[3-(1H-indole-2-carbony...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C18H14N2O3/c21-17(20-23)9-8-12-4-3-6-14(10-12)18(22)16-11-13-5-1-2-7-15(13)19-16/h1-11,19,23H,(H,20,21)/b9-8+
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n/an/a 50n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC3


J Med Chem 50: 4405-18 (2007)


Article DOI: 10.1021/jm0703136
BindingDB Entry DOI: 10.7270/Q2MC8ZQ1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50219422
PNG
(3-[3-(benzofuran-2-carbonyl)phenyl]-N-hydroxyacryl...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)C(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C18H13NO4/c20-17(19-22)9-8-12-4-3-6-14(10-12)18(21)16-11-13-5-1-2-7-15(13)23-16/h1-11,22H,(H,19,20)/b9-8+
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n/an/a 52n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 in HeLa cells


J Med Chem 50: 4405-18 (2007)


Article DOI: 10.1021/jm0703136
BindingDB Entry DOI: 10.7270/Q2MC8ZQ1
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50219422
PNG
(3-[3-(benzofuran-2-carbonyl)phenyl]-N-hydroxyacryl...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)C(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C18H13NO4/c20-17(19-22)9-8-12-4-3-6-14(10-12)18(21)16-11-13-5-1-2-7-15(13)23-16/h1-11,22H,(H,19,20)/b9-8+
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n/an/a 79n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC3


J Med Chem 50: 4405-18 (2007)


Article DOI: 10.1021/jm0703136
BindingDB Entry DOI: 10.7270/Q2MC8ZQ1
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50219422
PNG
(3-[3-(benzofuran-2-carbonyl)phenyl]-N-hydroxyacryl...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)C(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C18H13NO4/c20-17(19-22)9-8-12-4-3-6-14(10-12)18(21)16-11-13-5-1-2-7-15(13)23-16/h1-11,22H,(H,19,20)/b9-8+
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n/an/a 79n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC8


J Med Chem 50: 4405-18 (2007)


Article DOI: 10.1021/jm0703136
BindingDB Entry DOI: 10.7270/Q2MC8ZQ1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50219430
PNG
(3-[3-(1-benzenesulfonyl-1H-indole-2-carbonyl)pheny...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)C(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C24H18N2O5S/c27-23(25-29)14-13-17-7-6-9-19(15-17)24(28)22-16-18-8-4-5-12-21(18)26(22)32(30,31)20-10-2-1-3-11-20/h1-16,29H,(H,25,27)/b14-13+
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n/an/a 89n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 in HeLa cells


J Med Chem 50: 4405-18 (2007)


Article DOI: 10.1021/jm0703136
BindingDB Entry DOI: 10.7270/Q2MC8ZQ1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50219431
PNG
(3-(1-benzenesulfonyl-2-benzoyl-1H-indol-5-yl)-N-hy...)
Show SMILES ONC(=O)\C=C\c1ccc2n(c(cc2c1)C(=O)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C24H18N2O5S/c27-23(25-29)14-12-17-11-13-21-19(15-17)16-22(24(28)18-7-3-1-4-8-18)26(21)32(30,31)20-9-5-2-6-10-20/h1-16,29H,(H,25,27)/b14-12+
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n/an/a 200n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 in HeLa cells


J Med Chem 50: 4405-18 (2007)


Article DOI: 10.1021/jm0703136
BindingDB Entry DOI: 10.7270/Q2MC8ZQ1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50219433
PNG
(3-[1-Benzenesulfonyl-2-(3-methoxybenzoyl)-1H-indol...)
Show SMILES COc1cccc(c1)C(=O)c1cc2cc(\C=C\C(=O)NO)ccc2n1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H20N2O6S/c1-33-20-7-5-6-18(15-20)25(29)23-16-19-14-17(11-13-24(28)26-30)10-12-22(19)27(23)34(31,32)21-8-3-2-4-9-21/h2-16,30H,1H3,(H,26,28)/b13-11+
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n/an/a 230n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 in HeLa cells


J Med Chem 50: 4405-18 (2007)


Article DOI: 10.1021/jm0703136
BindingDB Entry DOI: 10.7270/Q2MC8ZQ1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50219424
PNG
(3-(2-benzoyl-1H-indol-5-yl)-N-hydroxyacrylamide | ...)
Show SMILES ONC(=O)\C=C\c1ccc2[nH]c(cc2c1)C(=O)c1ccccc1
Show InChI InChI=1S/C18H14N2O3/c21-17(20-23)9-7-12-6-8-15-14(10-12)11-16(19-15)18(22)13-4-2-1-3-5-13/h1-11,19,23H,(H,20,21)/b9-7+
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n/an/a 250n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 in HeLa cells


J Med Chem 50: 4405-18 (2007)


Article DOI: 10.1021/jm0703136
BindingDB Entry DOI: 10.7270/Q2MC8ZQ1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50219432
PNG
(CHEMBL244885 | N-hydroxy-3-[2-(3-methoxybenzoyl)-1...)
Show SMILES COc1cccc(c1)C(=O)c1cc2cc(\C=C\C(=O)NO)ccc2[nH]1
Show InChI InChI=1S/C19H16N2O4/c1-25-15-4-2-3-13(10-15)19(23)17-11-14-9-12(5-7-16(14)20-17)6-8-18(22)21-24/h2-11,20,24H,1H3,(H,21,22)/b8-6+
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n/an/a 300n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 in HeLa cells


J Med Chem 50: 4405-18 (2007)


Article DOI: 10.1021/jm0703136
BindingDB Entry DOI: 10.7270/Q2MC8ZQ1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50219421
PNG
(CHEMBL396559 | N-hydroxy-3-[4-(5-methoxy-1H-indole...)
Show SMILES COc1ccc2[nH]c(cc2c1)C(=O)c1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C19H16N2O4/c1-25-15-7-8-16-14(10-15)11-17(20-16)19(23)13-5-2-12(3-6-13)4-9-18(22)21-24/h2-11,20,24H,1H3,(H,21,22)/b9-4+
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n/an/a 320n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 in HeLa cells


J Med Chem 50: 4405-18 (2007)


Article DOI: 10.1021/jm0703136
BindingDB Entry DOI: 10.7270/Q2MC8ZQ1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50219423
PNG
(CHEMBL390908 | N-hydroxy-3-[4-(1H-indole-2-carbony...)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C18H14N2O3/c21-17(20-23)10-7-12-5-8-13(9-6-12)18(22)16-11-14-3-1-2-4-15(14)19-16/h1-11,19,23H,(H,20,21)/b10-7+
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n/an/a 410n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 in HeLa cells


J Med Chem 50: 4405-18 (2007)


Article DOI: 10.1021/jm0703136
BindingDB Entry DOI: 10.7270/Q2MC8ZQ1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50219420
PNG
(3-[4-(benzofuran-2-carbonyl)phenyl]-N-hydroxyacryl...)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)C(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C18H13NO4/c20-17(19-22)10-7-12-5-8-13(9-6-12)18(21)16-11-14-3-1-2-4-15(14)23-16/h1-11,22H,(H,19,20)/b10-7+
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n/an/a 520n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 in HeLa cells


J Med Chem 50: 4405-18 (2007)


Article DOI: 10.1021/jm0703136
BindingDB Entry DOI: 10.7270/Q2MC8ZQ1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50219427
PNG
(3-[4-(1-benzenesulfonyl-1H-indole-2-carbonyl)pheny...)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)C(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C24H18N2O5S/c27-23(25-29)15-12-17-10-13-18(14-11-17)24(28)22-16-19-6-4-5-9-21(19)26(22)32(30,31)20-7-2-1-3-8-20/h1-16,29H,(H,25,27)/b15-12+
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n/an/a 690n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 in HeLa cells


J Med Chem 50: 4405-18 (2007)


Article DOI: 10.1021/jm0703136
BindingDB Entry DOI: 10.7270/Q2MC8ZQ1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50219429
PNG
(3-[4-(1-benzenesulfonyl-5-methoxy-1H-indole-2-carb...)
Show SMILES COc1ccc2n(c(cc2c1)C(=O)c1ccc(\C=C\C(=O)NO)cc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H20N2O6S/c1-33-20-12-13-22-19(15-20)16-23(27(22)34(31,32)21-5-3-2-4-6-21)25(29)18-10-7-17(8-11-18)9-14-24(28)26-30/h2-16,30H,1H3,(H,26,28)/b14-9+
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n/an/a 880n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 in HeLa cells


J Med Chem 50: 4405-18 (2007)


Article DOI: 10.1021/jm0703136
BindingDB Entry DOI: 10.7270/Q2MC8ZQ1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50219428
PNG
(CHEMBL244887 | N-hydroxy-3-[2-(3-methoxybenzoyl)be...)
Show SMILES COc1cccc(c1)C(=O)c1cc2cc(\C=C\C(=O)NO)ccc2o1
Show InChI InChI=1S/C19H15NO5/c1-24-15-4-2-3-13(10-15)19(22)17-11-14-9-12(5-7-16(14)25-17)6-8-18(21)20-23/h2-11,23H,1H3,(H,20,21)/b8-6+
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n/an/a 950n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 in HeLa cells


J Med Chem 50: 4405-18 (2007)


Article DOI: 10.1021/jm0703136
BindingDB Entry DOI: 10.7270/Q2MC8ZQ1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50219426
PNG
(CHEMBL395976 | N-hydroxy-3-[2-(3,4,5-trimethoxyben...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)c1cc2cc(\C=C\C(=O)NO)ccc2o1
Show InChI InChI=1S/C21H19NO7/c1-26-17-10-14(11-18(27-2)21(17)28-3)20(24)16-9-13-8-12(4-6-15(13)29-16)5-7-19(23)22-25/h4-11,25H,1-3H3,(H,22,23)/b7-5+
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 in HeLa cells


J Med Chem 50: 4405-18 (2007)


Article DOI: 10.1021/jm0703136
BindingDB Entry DOI: 10.7270/Q2MC8ZQ1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50219419
PNG
(3-(2-benzoylbenzofuran-5-yl)-N-hydroxyacrylamide |...)
Show SMILES ONC(=O)\C=C\c1ccc2oc(cc2c1)C(=O)c1ccccc1
Show InChI InChI=1S/C18H13NO4/c20-17(19-22)9-7-12-6-8-15-14(10-12)11-16(23-15)18(21)13-4-2-1-3-5-13/h1-11,22H,(H,19,20)/b9-7+
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Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 in HeLa cells


J Med Chem 50: 4405-18 (2007)


Article DOI: 10.1021/jm0703136
BindingDB Entry DOI: 10.7270/Q2MC8ZQ1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%