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PubMed code 23581848

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 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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Article
PubMed
n/an/a 28.4n/an/an/an/an/a37



Shandong University



Assay Description
Bos-Lys (acetyl)-4-amino-7-methylcoumarin substrate was used in inhibition assays against class I (HDAC1, HDAC2, HDAC3) and class IIb (HDAC6), while ...


Chem Biol Drug Des 82: 125-30 (2013)


Article DOI: 10.1111/cbdd.12144
BindingDB Entry DOI: 10.7270/Q27W69VZ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM106369
PNG
(ZYJ-34v (Compound 2))
Show SMILES CCCC(CCC)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1 |r|
Show InChI InChI=1S/C27H35N3O6/c1-4-6-18(7-5-2)27(33)30-16-20-14-23(36-17-25(31)29-34)11-8-19(20)15-24(30)26(32)28-21-9-12-22(35-3)13-10-21/h8-14,18,24,34H,4-7,15-17H2,1-3H3,(H,28,32)(H,29,31)/t24-/m0/s1
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Article
PubMed
n/an/a 37.6n/an/an/an/an/a37



Shandong University



Assay Description
Bos-Lys (acetyl)-4-amino-7-methylcoumarin substrate was used in inhibition assays against class I (HDAC1, HDAC2, HDAC3) and class IIb (HDAC6), while ...


Chem Biol Drug Des 82: 125-30 (2013)


Article DOI: 10.1111/cbdd.12144
BindingDB Entry DOI: 10.7270/Q27W69VZ
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 75.6n/an/an/an/an/a37



Shandong University



Assay Description
Bos-Lys (acetyl)-4-amino-7-methylcoumarin substrate was used in inhibition assays against class I (HDAC1, HDAC2, HDAC3) and class IIb (HDAC6), while ...


Chem Biol Drug Des 82: 125-30 (2013)


Article DOI: 10.1111/cbdd.12144
BindingDB Entry DOI: 10.7270/Q27W69VZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3


(Homo sapiens (Human))
BDBM106369
PNG
(ZYJ-34v (Compound 2))
Show SMILES CCCC(CCC)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1 |r|
Show InChI InChI=1S/C27H35N3O6/c1-4-6-18(7-5-2)27(33)30-16-20-14-23(36-17-25(31)29-34)11-8-19(20)15-24(30)26(32)28-21-9-12-22(35-3)13-10-21/h8-14,18,24,34H,4-7,15-17H2,1-3H3,(H,28,32)(H,29,31)/t24-/m0/s1
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Article
PubMed
n/an/a 87.7n/an/an/an/an/a37



Shandong University



Assay Description
Bos-Lys (acetyl)-4-amino-7-methylcoumarin substrate was used in inhibition assays against class I (HDAC1, HDAC2, HDAC3) and class IIb (HDAC6), while ...


Chem Biol Drug Des 82: 125-30 (2013)


Article DOI: 10.1111/cbdd.12144
BindingDB Entry DOI: 10.7270/Q27W69VZ
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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Article
PubMed
n/an/a 118n/an/an/an/an/a37



Shandong University



Assay Description
Bos-Lys (acetyl)-4-amino-7-methylcoumarin substrate was used in inhibition assays against class I (HDAC1, HDAC2, HDAC3) and class IIb (HDAC6), while ...


Chem Biol Drug Des 82: 125-30 (2013)


Article DOI: 10.1111/cbdd.12144
BindingDB Entry DOI: 10.7270/Q27W69VZ
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM106369
PNG
(ZYJ-34v (Compound 2))
Show SMILES CCCC(CCC)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1 |r|
Show InChI InChI=1S/C27H35N3O6/c1-4-6-18(7-5-2)27(33)30-16-20-14-23(36-17-25(31)29-34)11-8-19(20)15-24(30)26(32)28-21-9-12-22(35-3)13-10-21/h8-14,18,24,34H,4-7,15-17H2,1-3H3,(H,28,32)(H,29,31)/t24-/m0/s1
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Article
PubMed
n/an/a 175n/an/an/an/an/a37



Shandong University



Assay Description
Bos-Lys (acetyl)-4-amino-7-methylcoumarin substrate was used in inhibition assays against class I (HDAC1, HDAC2, HDAC3) and class IIb (HDAC6), while ...


Chem Biol Drug Des 82: 125-30 (2013)


Article DOI: 10.1111/cbdd.12144
BindingDB Entry DOI: 10.7270/Q27W69VZ
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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PDB
Article
PubMed
n/an/a 256n/an/an/an/an/a37



Shandong University



Assay Description
Bos-Lys (acetyl)-4-amino-7-methylcoumarin substrate was used in inhibition assays against class I (HDAC1, HDAC2, HDAC3) and class IIb (HDAC6), while ...


Chem Biol Drug Des 82: 125-30 (2013)


Article DOI: 10.1111/cbdd.12144
BindingDB Entry DOI: 10.7270/Q27W69VZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM106369
PNG
(ZYJ-34v (Compound 2))
Show SMILES CCCC(CCC)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1 |r|
Show InChI InChI=1S/C27H35N3O6/c1-4-6-18(7-5-2)27(33)30-16-20-14-23(36-17-25(31)29-34)11-8-19(20)15-24(30)26(32)28-21-9-12-22(35-3)13-10-21/h8-14,18,24,34H,4-7,15-17H2,1-3H3,(H,28,32)(H,29,31)/t24-/m0/s1
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Article
PubMed
n/an/a 675n/an/an/an/an/a37



Shandong University



Assay Description
Bos-Lys (acetyl)-4-amino-7-methylcoumarin substrate was used in inhibition assays against class I (HDAC1, HDAC2, HDAC3) and class IIb (HDAC6), while ...


Chem Biol Drug Des 82: 125-30 (2013)


Article DOI: 10.1111/cbdd.12144
BindingDB Entry DOI: 10.7270/Q27W69VZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%