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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50004275   
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 (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50480998
PNG
(CHEMBL567972)
Show SMILES COc1cc(CCC(=O)Nc2ccc(cc2)C(=O)NO)ccc1OCc1cccs1
Show InChI InChI=1S/C22H22N2O5S/c1-28-20-13-15(4-10-19(20)29-14-18-3-2-12-30-18)5-11-21(25)23-17-8-6-16(7-9-17)22(26)24-27/h2-4,6-10,12-13,27H,5,11,14H2,1H3,(H,23,25)(H,24,26)
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n/an/a 300n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50481005
PNG
(CHEMBL568586)
Show SMILES ONC(=O)c1ccc(NC(=O)CCc2ccc3OCOc3c2)cc1
Show InChI InChI=1S/C17H16N2O5/c20-16(18-13-5-3-12(4-6-13)17(21)19-22)8-2-11-1-7-14-15(9-11)24-10-23-14/h1,3-7,9,22H,2,8,10H2,(H,18,20)(H,19,21)
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n/an/a 400n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2)


(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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PDB
Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50480995
PNG
(CHEMBL570280)
Show SMILES COc1cc(CCC(=O)Nc2ccc(cc2)C(=O)NO)ccc1OCc1ccccc1Br
Show InChI InChI=1S/C24H23BrN2O5/c1-31-22-14-16(6-12-21(22)32-15-18-4-2-3-5-20(18)25)7-13-23(28)26-19-10-8-17(9-11-19)24(29)27-30/h2-6,8-12,14,30H,7,13,15H2,1H3,(H,26,28)(H,27,29)
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n/an/a 600n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50481012
PNG
(CHEMBL570499)
Show SMILES COc1cc(CCC(=O)Nc2ccc(cc2)C(=O)NO)ccc1OCc1ccccc1
Show InChI InChI=1S/C24H24N2O5/c1-30-22-15-17(7-13-21(22)31-16-18-5-3-2-4-6-18)8-14-23(27)25-20-11-9-19(10-12-20)24(28)26-29/h2-7,9-13,15,29H,8,14,16H2,1H3,(H,25,27)(H,26,28)
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n/an/a 700n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50481007
PNG
(CHEMBL568184)
Show SMILES COc1cc(CCC(=O)Nc2ccc(cc2)C(=O)NO)ccc1OCc1ccc(Br)cc1
Show InChI InChI=1S/C24H23BrN2O5/c1-31-22-14-16(4-12-21(22)32-15-17-2-8-19(25)9-3-17)5-13-23(28)26-20-10-6-18(7-11-20)24(29)27-30/h2-4,6-12,14,30H,5,13,15H2,1H3,(H,26,28)(H,27,29)
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n/an/a 800n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50481011
PNG
(CHEMBL571358)
Show SMILES COc1cc(CCC(=O)Nc2ccc(cc2)C(=O)NO)ccc1OCc1cccc(Br)c1
Show InChI InChI=1S/C24H23BrN2O5/c1-31-22-14-16(5-11-21(22)32-15-17-3-2-4-19(25)13-17)6-12-23(28)26-20-9-7-18(8-10-20)24(29)27-30/h2-5,7-11,13-14,30H,6,12,15H2,1H3,(H,26,28)(H,27,29)
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n/an/a 900n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50475234
PNG
(CHEMBL189912)
Show SMILES ONC(=O)c1ccc(NC(=O)CCc2ccccc2)cc1
Show InChI InChI=1S/C16H16N2O3/c19-15(11-6-12-4-2-1-3-5-12)17-14-9-7-13(8-10-14)16(20)18-21/h1-5,7-10,21H,6,11H2,(H,17,19)(H,18,20)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50480996
PNG
(CHEMBL568185)
Show SMILES COc1cc(CCC(=O)Nc2ccc(cc2)C(=O)NO)ccc1OCc1ccccc1Cl
Show InChI InChI=1S/C24H23ClN2O5/c1-31-22-14-16(6-12-21(22)32-15-18-4-2-3-5-20(18)25)7-13-23(28)26-19-10-8-17(9-11-19)24(29)27-30/h2-6,8-12,14,30H,7,13,15H2,1H3,(H,26,28)(H,27,29)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50480994
PNG
(CHEMBL586060)
Show SMILES COc1cc(CCC(=O)Nc2ccc(cc2)C(=O)NO)ccc1OCc1ccc(Cl)cc1
Show InChI InChI=1S/C24H23ClN2O5/c1-31-22-14-16(4-12-21(22)32-15-17-2-8-19(25)9-3-17)5-13-23(28)26-20-10-6-18(7-11-20)24(29)27-30/h2-4,6-12,14,30H,5,13,15H2,1H3,(H,26,28)(H,27,29)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50481010
PNG
(CHEMBL570279)
Show SMILES COc1cc(CCC(=O)Nc2ccc(cc2)C(=O)NO)ccc1OCc1ccc(C)cc1
Show InChI InChI=1S/C25H26N2O5/c1-17-3-5-19(6-4-17)16-32-22-13-7-18(15-23(22)31-2)8-14-24(28)26-21-11-9-20(10-12-21)25(29)27-30/h3-7,9-13,15,30H,8,14,16H2,1-2H3,(H,26,28)(H,27,29)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50481001
PNG
(CHEMBL578209)
Show SMILES CCCCOc1ccc(CCC(=O)Nc2ccc(cc2)C(=O)NO)cc1OC
Show InChI InChI=1S/C21H26N2O5/c1-3-4-13-28-18-11-5-15(14-19(18)27-2)6-12-20(24)22-17-9-7-16(8-10-17)21(25)23-26/h5,7-11,14,26H,3-4,6,12-13H2,1-2H3,(H,22,24)(H,23,25)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50480993
PNG
(CHEMBL567155)
Show SMILES COc1cc(CCC(=O)Nc2ccc(cc2)C(=O)NO)ccc1OCc1cccc(Cl)c1
Show InChI InChI=1S/C24H23ClN2O5/c1-31-22-14-16(5-11-21(22)32-15-17-3-2-4-19(25)13-17)6-12-23(28)26-20-9-7-18(8-10-20)24(29)27-30/h2-5,7-11,13-14,30H,6,12,15H2,1H3,(H,26,28)(H,27,29)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50481009
PNG
(CHEMBL571802)
Show SMILES CCCOc1ccc(CCC(=O)Nc2ccc(cc2)C(=O)NO)cc1OC
Show InChI InChI=1S/C20H24N2O5/c1-3-12-27-17-10-4-14(13-18(17)26-2)5-11-19(23)21-16-8-6-15(7-9-16)20(24)22-25/h4,6-10,13,25H,3,5,11-12H2,1-2H3,(H,21,23)(H,22,24)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50481002
PNG
(CHEMBL585905)
Show SMILES COc1cc(CCC(=O)Nc2ccc(cc2)C(=O)NO)ccc1OCc1ccccc1C
Show InChI InChI=1S/C25H26N2O5/c1-17-5-3-4-6-20(17)16-32-22-13-7-18(15-23(22)31-2)8-14-24(28)26-21-11-9-19(10-12-21)25(29)27-30/h3-7,9-13,15,30H,8,14,16H2,1-2H3,(H,26,28)(H,27,29)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50481004
PNG
(CHEMBL576109)
Show SMILES CCC(C)Oc1ccc(CCC(=O)Nc2ccc(cc2)C(=O)NO)cc1OC
Show InChI InChI=1S/C21H26N2O5/c1-4-14(2)28-18-11-5-15(13-19(18)27-3)6-12-20(24)22-17-9-7-16(8-10-17)21(25)23-26/h5,7-11,13-14,26H,4,6,12H2,1-3H3,(H,22,24)(H,23,25)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50481006
PNG
(CHEMBL570492)
Show SMILES COc1cc(CCC(=O)Nc2ccc(cc2)C(=O)NO)ccc1OCc1cccc(C)c1
Show InChI InChI=1S/C25H26N2O5/c1-17-4-3-5-19(14-17)16-32-22-12-6-18(15-23(22)31-2)7-13-24(28)26-21-10-8-20(9-11-21)25(29)27-30/h3-6,8-12,14-15,30H,7,13,16H2,1-2H3,(H,26,28)(H,27,29)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50481000
PNG
(CHEMBL568886)
Show SMILES CCOc1ccc(CCC(=O)Nc2ccc(cc2)C(=O)NO)cc1OC
Show InChI InChI=1S/C19H22N2O5/c1-3-26-16-10-4-13(12-17(16)25-2)5-11-18(22)20-15-8-6-14(7-9-15)19(23)21-24/h4,6-10,12,24H,3,5,11H2,1-2H3,(H,20,22)(H,21,23)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50480997
PNG
(CHEMBL566697)
Show SMILES COc1cc(CCC(=O)Nc2ccc(cc2)C(=O)NO)ccc1OCCC(C)C
Show InChI InChI=1S/C22H28N2O5/c1-15(2)12-13-29-19-10-4-16(14-20(19)28-3)5-11-21(25)23-18-8-6-17(7-9-18)22(26)24-27/h4,6-10,14-15,27H,5,11-13H2,1-3H3,(H,23,25)(H,24,26)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50480999
PNG
(CHEMBL570050)
Show SMILES COc1ccc(CCC(=O)Nc2ccc(cc2)C(=O)NO)cc1OC
Show InChI InChI=1S/C18H20N2O5/c1-24-15-9-3-12(11-16(15)25-2)4-10-17(21)19-14-7-5-13(6-8-14)18(22)20-23/h3,5-9,11,23H,4,10H2,1-2H3,(H,19,21)(H,20,22)
PDB

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.30E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50481003
PNG
(CHEMBL567971)
Show SMILES COc1cc(CCC(=O)Nc2ccc(cc2)C(=O)NO)ccc1OCc1ccccn1
Show InChI InChI=1S/C23H23N3O5/c1-30-21-14-16(5-11-20(21)31-15-19-4-2-3-13-24-19)6-12-22(27)25-18-9-7-17(8-10-18)23(28)26-29/h2-5,7-11,13-14,29H,6,12,15H2,1H3,(H,25,27)(H,26,28)
PDB

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.90E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair
Histone deacetylase (HDAC1 and HDAC2)


(Homo sapiens (Human))
BDBM50481008
PNG
(CHEMBL583409)
Show SMILES COc1cc(CCC(=O)Nc2ccc(cc2)C(=O)NO)ccc1OC1CCCC1
Show InChI InChI=1S/C22H26N2O5/c1-28-20-14-15(6-12-19(20)29-18-4-2-3-5-18)7-13-21(25)23-17-10-8-16(9-11-17)22(26)24-27/h6,8-12,14,18,27H,2-5,7,13H2,1H3,(H,23,25)(H,24,26)
PDB

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 from human Hela nuclear extracts using [3H]acetylated histone peptide by colorimetry


Eur J Med Chem 44: 4470-6 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.010
BindingDB Entry DOI: 10.7270/Q2P55RB1
More data for this
Ligand-Target Pair