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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Histone deacetylase 1' and Ligand = 'BDBM50387972'   
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


(Homo sapiens (Human))
BDBM50387972
PNG
(CHEMBL2057829)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(NC(=O)CCN=[N+]=[N-])cc1)N=[N+]=[N-]
Show InChI InChI=1S/C16H15N9O2/c17-13-6-5-12(23-25-19)9-14(13)22-16(27)10-1-3-11(4-2-10)21-15(26)7-8-20-24-18/h1-6,9H,7-8,17H2,(H,21,26)(H,22,27)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.50E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 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 1


(Homo sapiens (Human))
BDBM50387972
PNG
(CHEMBL2057829)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(NC(=O)CCN=[N+]=[N-])cc1)N=[N+]=[N-]
Show InChI InChI=1S/C16H15N9O2/c17-13-6-5-12(23-25-19)9-14(13)22-16(27)10-1-3-11(4-2-10)21-15(26)7-8-20-24-18/h1-6,9H,7-8,17H2,(H,21,26)(H,22,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.60E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 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