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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50044729   
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 8


(Homo sapiens (Human))
BDBM50397360
PNG
(CHEMBL2170177 | US10188756, Compound CN110)
Show SMILES COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1
Show InChI InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
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n/an/a 10n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 4826-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.060
BindingDB Entry DOI: 10.7270/Q2HX1F7G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US10227295, Compoun...)
Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
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n/an/a 15n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin)


Bioorg Med Chem Lett 24: 4826-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.060
BindingDB Entry DOI: 10.7270/Q2HX1F7G
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US10227295, Compoun...)
Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
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n/an/a 854n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin)


Bioorg Med Chem Lett 24: 4826-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.060
BindingDB Entry DOI: 10.7270/Q2HX1F7G
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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n/an/a 2.31E+3n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human LNCAP cells assessed as tubulin acetylation by Western blot analysis


Bioorg Med Chem Lett 24: 4826-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.060
BindingDB Entry DOI: 10.7270/Q2HX1F7G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50397360
PNG
(CHEMBL2170177 | US10188756, Compound CN110)
Show SMILES COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1
Show InChI InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
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PC cid
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n/an/a 2.90E+3n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 4826-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.060
BindingDB Entry DOI: 10.7270/Q2HX1F7G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50430975
PNG
(CHEMBL2337867)
Show SMILES Cc1ccccc1-c1ccc(Cn2cccc(O)c2=S)cc1
Show InChI InChI=1S/C19H17NOS/c1-14-5-2-3-6-17(14)16-10-8-15(9-11-16)13-20-12-4-7-18(21)19(20)22/h2-12,21H,13H2,1H3
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PC cid
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n/an/a 7.75E+3n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human LNCAP cells assessed as tubulin acetylation by Western blot analysis


Bioorg Med Chem Lett 24: 4826-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.060
BindingDB Entry DOI: 10.7270/Q2HX1F7G
More data for this
Ligand-Target Pair