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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Histone deacetylase 5' and Ligand = 'BDBM19130'   
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 5


(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)
KEGG

UniProtKB/SwissProt

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Article
PubMed
n/an/a 6n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC5 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase 5


(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)
KEGG

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Article
PubMed
n/an/a 8.10n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC5 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Histone deacetylase 5


(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)
KEGG

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Article
PubMed
n/an/a 16n/an/an/an/an/an/a



R&D Sigma-Tau SpA

Curated by ChEMBL


Assay Description
Inhibition of human HDAC5


Bioorg Med Chem Lett 19: 2346-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.029
BindingDB Entry DOI: 10.7270/Q2154GX2
More data for this
Ligand-Target Pair
Histone deacetylase 5


(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)
KEGG

UniProtKB/SwissProt

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PubMed
n/an/a 16n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human HDAC5 by fluorimetric assay


J Med Chem 53: 8387-8399 (2010)


Article DOI: 10.1021/jm101092u
BindingDB Entry DOI: 10.7270/Q28G8KZJ
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Mus musculus)
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)
Reactome pathway

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PC cid
PC sid
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Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC4) prepared from mouse melanoma B16/BL6 cells


Bioorg Med Chem Lett 14: 2427-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.018
BindingDB Entry DOI: 10.7270/Q20V8DC5
More data for this
Ligand-Target Pair
Histone deacetylase 5


(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)
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 6.16E+3n/an/an/an/an/an/a



Heinrich Heine Universit£t

Curated by ChEMBL


Assay Description
Inhibition of human HDAC5 by fluorescence assay


J Med Chem 56: 427-36 (2013)


Article DOI: 10.1021/jm301254q
BindingDB Entry DOI: 10.7270/Q2D79CRK
More data for this
Ligand-Target Pair