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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Histone deacetylase 6' and Ligand = 'BDBM50188897'   
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 6


(Homo sapiens (Human))
BDBM50188897
PNG
(CHEMBL3827281)
Show SMILES COc1ccc(cn1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C23H26N10O4/c1-31(23-25-11-15(12-26-23)22(34)30-35)13-16-27-18-20(32(16)2)28-19(14-4-5-17(36-3)24-10-14)29-21(18)33-6-8-37-9-7-33/h4-5,10-12,35H,6-9,13H2,1-3H3,(H,30,34)
PDB
MMDB

NCI pathway
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UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 18n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant HDAC6 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as re...


J Med Chem 59: 5488-504 (2016)


BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50188897
PNG
(CHEMBL3827281)
Show SMILES COc1ccc(cn1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C23H26N10O4/c1-31(23-25-11-15(12-26-23)22(34)30-35)13-16-27-18-20(32(16)2)28-19(14-4-5-17(36-3)24-10-14)29-21(18)33-6-8-37-9-7-33/h4-5,10-12,35H,6-9,13H2,1-3H3,(H,30,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 199n/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human A2780S cells assessed as tubulin acetylation incubated for 6 hrs by cytoblot assay


J Med Chem 59: 5488-504 (2016)


BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair