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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50000061   
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 6


(Homo sapiens (Human))
BDBM50239858
PNG
(CHEMBL4067006)
Show SMILES COc1cc(NC(=O)NOCCCCCC(=O)NO)c2nc(OC)cc(C)c2c1
Show InChI InChI=1S/C19H26N4O6/c1-12-9-17(28-3)21-18-14(12)10-13(27-2)11-15(18)20-19(25)23-29-8-6-4-5-7-16(24)22-26/h9-11,26H,4-8H2,1-3H3,(H,22,24)(H2,20,23,25)
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n/an/a 2.80n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells Z-(Ac)Lys-AMC as substrate measur...


J Med Chem 60: 5334-5348 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01538
BindingDB Entry DOI: 10.7270/Q2R49SWD
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50239857
PNG
(CHEMBL4070745)
Show SMILES COc1cc(NC(=O)NOCCCCCC(=O)NO)c2ncccc2c1
Show InChI InChI=1S/C17H22N4O5/c1-25-13-10-12-6-5-8-18-16(12)14(11-13)19-17(23)21-26-9-4-2-3-7-15(22)20-24/h5-6,8,10-11,24H,2-4,7,9H2,1H3,(H,20,22)(H2,19,21,23)
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n/an/a 6.10n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells Z-(Ac)Lys-AMC as substrate measur...


J Med Chem 60: 5334-5348 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01538
BindingDB Entry DOI: 10.7270/Q2R49SWD
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50239859
PNG
(CHEMBL4088276)
Show SMILES COc1cc(NC(=O)NOCCCCCC(=O)NO)c2nccc(C)c2c1
Show InChI InChI=1S/C18H24N4O5/c1-12-7-8-19-17-14(12)10-13(26-2)11-15(17)20-18(24)22-27-9-5-3-4-6-16(23)21-25/h7-8,10-11,25H,3-6,9H2,1-2H3,(H,21,23)(H2,20,22,24)
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n/an/a 25n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells Z-(Ac)Lys-AMC as substrate measur...


J Med Chem 60: 5334-5348 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01538
BindingDB Entry DOI: 10.7270/Q2R49SWD
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50239858
PNG
(CHEMBL4067006)
Show SMILES COc1cc(NC(=O)NOCCCCCC(=O)NO)c2nc(OC)cc(C)c2c1
Show InChI InChI=1S/C19H26N4O6/c1-12-9-17(28-3)21-18-14(12)10-13(27-2)11-15(18)20-19(25)23-29-8-6-4-5-7-16(24)22-26/h9-11,26H,4-8H2,1-3H3,(H,22,24)(H2,20,23,25)
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n/an/a 43n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Z-(Ac)Lys-AMC as subst...


J Med Chem 60: 5334-5348 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01538
BindingDB Entry DOI: 10.7270/Q2R49SWD
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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n/an/a 45n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Z-(Ac)Lys-AMC as subst...


J Med Chem 60: 5334-5348 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01538
BindingDB Entry DOI: 10.7270/Q2R49SWD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50239857
PNG
(CHEMBL4070745)
Show SMILES COc1cc(NC(=O)NOCCCCCC(=O)NO)c2ncccc2c1
Show InChI InChI=1S/C17H22N4O5/c1-25-13-10-12-6-5-8-18-16(12)14(11-13)19-17(23)21-26-9-4-2-3-7-15(22)20-24/h5-6,8,10-11,24H,2-4,7,9H2,1H3,(H,20,22)(H2,19,21,23)
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n/an/a 52n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Z-(Ac)Lys-AMC as subst...


J Med Chem 60: 5334-5348 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01538
BindingDB Entry DOI: 10.7270/Q2R49SWD
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50239856
PNG
(CHEMBL2311793)
Show SMILES ONC(=O)CCCCCONC(=O)Nc1cnc2ccccc2c1
Show InChI InChI=1S/C16H20N4O4/c21-15(19-23)8-2-1-5-9-24-20-16(22)18-13-10-12-6-3-4-7-14(12)17-11-13/h3-4,6-7,10-11,23H,1-2,5,8-9H2,(H,19,21)(H2,18,20,22)
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n/an/a 52n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells Z-(Ac)Lys-AMC as substrate measur...


J Med Chem 60: 5334-5348 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01538
BindingDB Entry DOI: 10.7270/Q2R49SWD
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50239859
PNG
(CHEMBL4088276)
Show SMILES COc1cc(NC(=O)NOCCCCCC(=O)NO)c2nccc(C)c2c1
Show InChI InChI=1S/C18H24N4O5/c1-12-7-8-19-17-14(12)10-13(26-2)11-15(17)20-18(24)22-27-9-5-3-4-6-16(23)21-25/h7-8,10-11,25H,3-6,9H2,1-2H3,(H,21,23)(H2,20,22,24)
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n/an/a 77n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Z-(Ac)Lys-AMC as subst...


J Med Chem 60: 5334-5348 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01538
BindingDB Entry DOI: 10.7270/Q2R49SWD
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 108n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells Z-(Ac)Lys-AMC as substrate measur...


J Med Chem 60: 5334-5348 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01538
BindingDB Entry DOI: 10.7270/Q2R49SWD
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50239856
PNG
(CHEMBL2311793)
Show SMILES ONC(=O)CCCCCONC(=O)Nc1cnc2ccccc2c1
Show InChI InChI=1S/C16H20N4O4/c21-15(19-23)8-2-1-5-9-24-20-16(22)18-13-10-12-6-3-4-7-14(12)17-11-13/h3-4,6-7,10-11,23H,1-2,5,8-9H2,(H,19,21)(H2,18,20,22)
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n/an/a 189n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Z-(Ac)Lys-AMC as subst...


J Med Chem 60: 5334-5348 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01538
BindingDB Entry DOI: 10.7270/Q2R49SWD
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50239860
PNG
(CHEMBL4081343)
Show SMILES FC(F)(F)c1nc(no1)-c1ccc(cc1)C(=O)NCC1(CCOCC1)c1cnc(s1)-c1ccccc1
Show InChI InChI=1S/C25H21F3N4O3S/c26-25(27,28)23-31-20(32-35-23)16-6-8-17(9-7-16)21(33)30-15-24(10-12-34-13-11-24)19-14-29-22(36-19)18-4-2-1-3-5-18/h1-9,14H,10-13,15H2,(H,30,33)
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n/an/a 447n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC4 expressed in insect cells using Boc-K(Ac)-AMC as substrate by fluor...


J Med Chem 60: 5334-5348 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01538
BindingDB Entry DOI: 10.7270/Q2R49SWD
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50239857
PNG
(CHEMBL4070745)
Show SMILES COc1cc(NC(=O)NOCCCCCC(=O)NO)c2ncccc2c1
Show InChI InChI=1S/C17H22N4O5/c1-25-13-10-12-6-5-8-18-16(12)14(11-13)19-17(23)21-26-9-4-2-3-7-15(22)20-24/h5-6,8,10-11,24H,2-4,7,9H2,1H3,(H,20,22)(H2,19,21,23)
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n/an/a 1.08E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of human HDAC8 using Z-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate measured after 90 mins by fluorescence assay


J Med Chem 60: 5334-5348 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01538
BindingDB Entry DOI: 10.7270/Q2R49SWD
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50239859
PNG
(CHEMBL4088276)
Show SMILES COc1cc(NC(=O)NOCCCCCC(=O)NO)c2nccc(C)c2c1
Show InChI InChI=1S/C18H24N4O5/c1-12-7-8-19-17-14(12)10-13(26-2)11-15(17)20-18(24)22-27-9-5-3-4-6-16(23)21-25/h7-8,10-11,25H,3-6,9H2,1-2H3,(H,21,23)(H2,20,22,24)
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n/an/a 1.22E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of human HDAC8 using Z-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate measured after 90 mins by fluorescence assay


J Med Chem 60: 5334-5348 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01538
BindingDB Entry DOI: 10.7270/Q2R49SWD
More data for this
Ligand-Target Pair
Histone deacetylase 8


(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 1.26E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of human HDAC8 using Z-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate measured after 90 mins by fluorescence assay


J Med Chem 60: 5334-5348 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01538
BindingDB Entry DOI: 10.7270/Q2R49SWD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50239858
PNG
(CHEMBL4067006)
Show SMILES COc1cc(NC(=O)NOCCCCCC(=O)NO)c2nc(OC)cc(C)c2c1
Show InChI InChI=1S/C19H26N4O6/c1-12-9-17(28-3)21-18-14(12)10-13(27-2)11-15(18)20-19(25)23-29-8-6-4-5-7-16(24)22-26/h9-11,26H,4-8H2,1-3H3,(H,22,24)(H2,20,23,25)
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n/an/a 1.54E+3n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of human HDAC8 using Z-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate measured after 90 mins by fluorescence assay


J Med Chem 60: 5334-5348 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01538
BindingDB Entry DOI: 10.7270/Q2R49SWD
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50239856
PNG
(CHEMBL2311793)
Show SMILES ONC(=O)CCCCCONC(=O)Nc1cnc2ccccc2c1
Show InChI InChI=1S/C16H20N4O4/c21-15(19-23)8-2-1-5-9-24-20-16(22)18-13-10-12-6-3-4-7-14(12)17-11-13/h3-4,6-7,10-11,23H,1-2,5,8-9H2,(H,19,21)(H2,18,20,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC4 expressed in insect cells using Boc-K(Ac)-AMC as substrate by fluor...


J Med Chem 60: 5334-5348 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01538
BindingDB Entry DOI: 10.7270/Q2R49SWD
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50239859
PNG
(CHEMBL4088276)
Show SMILES COc1cc(NC(=O)NOCCCCCC(=O)NO)c2nccc(C)c2c1
Show InChI InChI=1S/C18H24N4O5/c1-12-7-8-19-17-14(12)10-13(26-2)11-15(17)20-18(24)22-27-9-5-3-4-6-16(23)21-25/h7-8,10-11,25H,3-6,9H2,1-2H3,(H,21,23)(H2,20,22,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC4 expressed in insect cells using Boc-K(Ac)-AMC as substrate by fluor...


J Med Chem 60: 5334-5348 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01538
BindingDB Entry DOI: 10.7270/Q2R49SWD
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50239857
PNG
(CHEMBL4070745)
Show SMILES COc1cc(NC(=O)NOCCCCCC(=O)NO)c2ncccc2c1
Show InChI InChI=1S/C17H22N4O5/c1-25-13-10-12-6-5-8-18-16(12)14(11-13)19-17(23)21-26-9-4-2-3-7-15(22)20-24/h5-6,8,10-11,24H,2-4,7,9H2,1H3,(H,20,22)(H2,19,21,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC4 expressed in insect cells using Boc-K(Ac)-AMC as substrate by fluor...


J Med Chem 60: 5334-5348 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01538
BindingDB Entry DOI: 10.7270/Q2R49SWD
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50239858
PNG
(CHEMBL4067006)
Show SMILES COc1cc(NC(=O)NOCCCCCC(=O)NO)c2nc(OC)cc(C)c2c1
Show InChI InChI=1S/C19H26N4O6/c1-12-9-17(28-3)21-18-14(12)10-13(27-2)11-15(18)20-19(25)23-29-8-6-4-5-7-16(24)22-26/h9-11,26H,4-8H2,1-3H3,(H,22,24)(H2,20,23,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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CHEMBL
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UniChem

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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC4 expressed in insect cells using Boc-K(Ac)-AMC as substrate by fluor...


J Med Chem 60: 5334-5348 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01538
BindingDB Entry DOI: 10.7270/Q2R49SWD
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50239856
PNG
(CHEMBL2311793)
Show SMILES ONC(=O)CCCCCONC(=O)Nc1cnc2ccccc2c1
Show InChI InChI=1S/C16H20N4O4/c21-15(19-23)8-2-1-5-9-24-20-16(22)18-13-10-12-6-3-4-7-14(12)17-11-13/h3-4,6-7,10-11,23H,1-2,5,8-9H2,(H,19,21)(H2,18,20,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.12E+4n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of human HDAC8 using Z-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate measured after 90 mins by fluorescence assay


J Med Chem 60: 5334-5348 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01538
BindingDB Entry DOI: 10.7270/Q2R49SWD
More data for this
Ligand-Target Pair