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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Histone deacetylase 2' and Ligand = 'BDBM50229191'   
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 2


(Homo sapiens (Human))
BDBM50229191
PNG
(CHEMBL252409 | US9096559, 15 | [4-(4-amino-bipheny...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C28H25N3O3/c29-25-16-15-24(22-9-5-2-6-10-22)17-26(25)31-27(32)23-13-11-20(12-14-23)18-30-28(33)34-19-21-7-3-1-4-8-21/h1-17H,18-19,29H2,(H,30,33)(H,31,32)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 740n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofl...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50229191
PNG
(CHEMBL252409 | US9096559, 15 | [4-(4-amino-bipheny...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C28H25N3O3/c29-25-16-15-24(22-9-5-2-6-10-22)17-26(25)31-27(32)23-13-11-20(12-14-23)18-30-28(33)34-19-21-7-3-1-4-8-21/h1-17H,18-19,29H2,(H,30,33)(H,31,32)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectroflu...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50229191
PNG
(CHEMBL252409 | US9096559, 15 | [4-(4-amino-bipheny...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C28H25N3O3/c29-25-16-15-24(22-9-5-2-6-10-22)17-26(25)31-27(32)23-13-11-20(12-14-23)18-30-28(33)34-19-21-7-3-1-4-8-21/h1-17H,18-19,29H2,(H,30,33)(H,31,32)
PDB
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NCI pathway
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KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.80E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofl...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair