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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Histone deacetylase 3' and Ligand = 'BDBM50261816'   
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))
BDBM50261816
PNG
(CHEMBL511749 | tert-butyl 4-(3-((7-(hydroxyamino)-...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc(cc1)-c1cc(no1)C(=O)NCCCCCCC(=O)NO
Show InChI InChI=1S/C22H30N4O6/c1-22(2,3)31-21(29)24-16-11-9-15(10-12-16)18-14-17(26-32-18)20(28)23-13-7-5-4-6-8-19(27)25-30/h9-12,14,30H,4-8,13H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.420n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) after 17 hrs


J Med Chem 51: 4370-3 (2008)


Article DOI: 10.1021/jm8002894
BindingDB Entry DOI: 10.7270/Q27W6C11
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50261816
PNG
(CHEMBL511749 | tert-butyl 4-(3-((7-(hydroxyamino)-...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc(cc1)-c1cc(no1)C(=O)NCCCCCCC(=O)NO
Show InChI InChI=1S/C22H30N4O6/c1-22(2,3)31-21(29)24-16-11-9-15(10-12-16)18-14-17(26-32-18)20(28)23-13-7-5-4-6-8-19(27)25-30/h9-12,14,30H,4-8,13H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 190n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) using carboxyfluorescein (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence-based electr...


J Med Chem 56: 6297-313 (2013)


Article DOI: 10.1021/jm4001659
BindingDB Entry DOI: 10.7270/Q29G5P7J
More data for this
Ligand-Target Pair