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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Histone deacetylase 6' and Ligand = 'BDBM50398716'   
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))
BDBM50398716
PNG
(CHEMBL2179618 | US9409858, 5g | US9751832, Compoun...)
Show SMILES CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc1ccccc1
Show InChI InChI=1S/C19H23N3O3/c1-2-3-13-22(19(24)20-17-7-5-4-6-8-17)14-15-9-11-16(12-10-15)18(23)21-25/h4-12,25H,2-3,13-14H2,1H3,(H,20,24)(H,21,23)
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CHEMBL
PC cid
PC sid
PDB
UniChem
US Patent
n/an/a 5.02n/an/an/an/a8.0n/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent


Assay Description
HDAC inhibition assays were performed by Reaction Biology Corp. (Malvern, Pa.) using isolated human, recombinant full-length HDAC1 and -6 from a bacu...


US Patent US9409858 (2016)


BindingDB Entry DOI: 10.7270/Q21V5CWN
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398716
PNG
(CHEMBL2179618 | US9409858, 5g | US9751832, Compoun...)
Show SMILES CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc1ccccc1
Show InChI InChI=1S/C19H23N3O3/c1-2-3-13-22(19(24)20-17-7-5-4-6-8-17)14-15-9-11-16(12-10-15)18(23)21-25/h4-12,25H,2-3,13-14H2,1H3,(H,20,24)(H,21,23)
PDB
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CHEMBL
PC cid
PC sid
PDB
UniChem
US Patent
n/an/a 5.02n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398716
PNG
(CHEMBL2179618 | US9409858, 5g | US9751832, Compoun...)
Show SMILES CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc1ccccc1
Show InChI InChI=1S/C19H23N3O3/c1-2-3-13-22(19(24)20-17-7-5-4-6-8-17)14-15-9-11-16(12-10-15)18(23)21-25/h4-12,25H,2-3,13-14H2,1H3,(H,20,24)(H,21,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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antibodypedia
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Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 5.02n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair