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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Histone deacetylase 1/2/3' and Ligand = 'BDBM50380399'   
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 1/2/3


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US8748451, 6 | US92...)
Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+3n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2/HDAC3 in human HeLa nuclear extracts using MAL as substrate after 4 hrs by UHPLC-ESI-MS/MS analysis


Bioorg Med Chem Lett 26: 4955-4959 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.011
BindingDB Entry DOI: 10.7270/Q2DZ0B78
More data for this
Ligand-Target Pair
Histone deacetylase 1/2/3


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US8748451, 6 | US92...)
Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
PDB

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KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



SynBioC Research Group, Department of Sustainable Organic Chemistry and Technology, Faculty of Bioscience Engineering, Ghent University, Coupure Links 653, B-9000 Ghent, Belgium.

Curated by ChEMBL




Eur J Med Chem 135: 174-195 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.013
More data for this
Ligand-Target Pair