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PubMed code 22932316

Compile data set for download or QSAR
Found 8 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))
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 |w:8.7,2.1|
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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Article
PubMed
n/an/a 12n/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 by fluorometric assay


Bioorg Med Chem Lett 22: 6200-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.006
BindingDB Entry DOI: 10.7270/Q2BG2Q8K
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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Article
PubMed
n/an/a 110n/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 by fluorometric assay


Bioorg Med Chem Lett 22: 6200-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.006
BindingDB Entry DOI: 10.7270/Q2BG2Q8K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50421333
PNG
(CHEMBL2088206)
Show SMILES CN(C)c1ccc(CC(=O)NCCC(=O)NO)cc1
Show InChI InChI=1S/C13H19N3O3/c1-16(2)11-5-3-10(4-6-11)9-13(18)14-8-7-12(17)15-19/h3-6,19H,7-9H2,1-2H3,(H,14,18)(H,15,17)
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n/an/a 3.80E+4n/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 by fluorometric assay


Bioorg Med Chem Lett 22: 6200-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.006
BindingDB Entry DOI: 10.7270/Q2BG2Q8K
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50421332
PNG
(CHEMBL2088207)
Show SMILES ONC(=O)CCNC(=O)Cc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C11H13N3O5/c15-10(13-17)5-6-12-11(16)7-8-1-3-9(4-2-8)14(18)19/h1-4,17H,5-7H2,(H,12,16)(H,13,15)
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n/an/a 3.94E+4n/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 by fluorometric assay


Bioorg Med Chem Lett 22: 6200-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.006
BindingDB Entry DOI: 10.7270/Q2BG2Q8K
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50421331
PNG
(CHEMBL2088208)
Show SMILES ONC(=O)CCNC(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C12H14N2O3/c15-11(13-9-8-12(16)14-17)7-6-10-4-2-1-3-5-10/h1-7,17H,8-9H2,(H,13,15)(H,14,16)/b7-6+
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PubMed
n/an/a 6.70E+4n/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 by fluorometric assay


Bioorg Med Chem Lett 22: 6200-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.006
BindingDB Entry DOI: 10.7270/Q2BG2Q8K
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50421334
PNG
(CHEMBL2088205)
Show SMILES Cc1ccc(CCC(=O)NCCC(=O)NO)cc1
Show InChI InChI=1S/C13H18N2O3/c1-10-2-4-11(5-3-10)6-7-12(16)14-9-8-13(17)15-18/h2-5,18H,6-9H2,1H3,(H,14,16)(H,15,17)
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n/an/a 8.00E+4n/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 by fluorometric assay


Bioorg Med Chem Lett 22: 6200-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.006
BindingDB Entry DOI: 10.7270/Q2BG2Q8K
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50421335
PNG
(CHEMBL2088204)
Show SMILES Cc1ccc(OCC(=O)NCCC(=O)NO)cc1
Show InChI InChI=1S/C12H16N2O4/c1-9-2-4-10(5-3-9)18-8-12(16)13-7-6-11(15)14-17/h2-5,17H,6-8H2,1H3,(H,13,16)(H,14,15)
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PubMed
n/an/a 8.40E+4n/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 by fluorometric assay


Bioorg Med Chem Lett 22: 6200-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.006
BindingDB Entry DOI: 10.7270/Q2BG2Q8K
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50421336
PNG
(CHEMBL2088203)
Show SMILES CN(C)c1ccc(\C=C\C(=O)NCCC(=O)NO)cc1
Show InChI InChI=1S/C14H19N3O3/c1-17(2)12-6-3-11(4-7-12)5-8-13(18)15-10-9-14(19)16-20/h3-8,20H,9-10H2,1-2H3,(H,15,18)(H,16,19)/b8-5+
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n/an/a>2.50E+5n/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 by fluorometric assay


Bioorg Med Chem Lett 22: 6200-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.006
BindingDB Entry DOI: 10.7270/Q2BG2Q8K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%