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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 = 'BDBM24351'   
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))
BDBM24351
PNG
(N-hydroxy-N'-[3-(1-phenyl-1H-1,2,3-triazol-4-yl)ph...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1cccc(c1)-c1cn(nn1)-c1ccccc1
Show InChI InChI=1S/C22H25N5O3/c28-21(13-6-1-2-7-14-22(29)25-30)23-18-10-8-9-17(15-18)20-16-27(26-24-20)19-11-4-3-5-12-19/h3-5,8-12,15-16,30H,1-2,6-7,13-14H2,(H,23,28)(H,25,29)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.20n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs


J Med Chem 53: 1347-56 (2010)


Article DOI: 10.1021/jm901667k
BindingDB Entry DOI: 10.7270/Q29S1R52
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM24351
PNG
(N-hydroxy-N'-[3-(1-phenyl-1H-1,2,3-triazol-4-yl)ph...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1cccc(c1)-c1cn(nn1)-c1ccccc1
Show InChI InChI=1S/C22H25N5O3/c28-21(13-6-1-2-7-14-22(29)25-30)23-18-10-8-9-17(15-18)20-16-27(26-24-20)19-11-4-3-5-12-19/h3-5,8-12,15-16,30H,1-2,6-7,13-14H2,(H,23,28)(H,25,29)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.20n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
The inhibitory effects of compounds on histone deacetylase (HDAC) activity were determined using a fluorescence-based assay with electrophoretic sepa...


J Med Chem 51: 3437-48 (2008)


Article DOI: 10.1021/jm701606b
BindingDB Entry DOI: 10.7270/Q2ZC815S
More data for this
Ligand-Target Pair