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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Histone deacetylase 6' and Ligand = 'BDBM50246033'   
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))
BDBM50246033
PNG
(2,2,2-Trifluoro-1-(5-{3-[(methylsulfonyl)methyl]-1...)
Show SMILES CS(=O)(=O)Cc1noc(n1)-c1ccc(s1)C(=O)C(F)(F)F
Show InChI InChI=1S/C10H7F3N2O4S2/c1-21(17,18)4-7-14-9(19-15-7)6-3-2-5(20-6)8(16)10(11,12)13/h2-3H,4H2,1H3
PDB
MMDB

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PC sid
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n/an/a 230n/an/an/an/an/an/a



Istituto Di Ricerche Di Biologia Molecolare

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


J Med Chem 52: 6782-9 (2009)


Article DOI: 10.1021/jm900555u
BindingDB Entry DOI: 10.7270/Q2J966F8
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50246033
PNG
(2,2,2-Trifluoro-1-(5-{3-[(methylsulfonyl)methyl]-1...)
Show SMILES CS(=O)(=O)Cc1noc(n1)-c1ccc(s1)C(=O)C(F)(F)F
Show InChI InChI=1S/C10H7F3N2O4S2/c1-21(17,18)4-7-14-9(19-15-7)6-3-2-5(20-6)8(16)10(11,12)13/h2-3H,4H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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antibodypedia
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 320n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin)


Bioorg Med Chem Lett 18: 6083-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.076
BindingDB Entry DOI: 10.7270/Q2TD9X6G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50246033
PNG
(2,2,2-Trifluoro-1-(5-{3-[(methylsulfonyl)methyl]-1...)
Show SMILES CS(=O)(=O)Cc1noc(n1)-c1ccc(s1)C(=O)C(F)(F)F
Show InChI InChI=1S/C10H7F3N2O4S2/c1-21(17,18)4-7-14-9(19-15-7)6-3-2-5(20-6)8(16)10(11,12)13/h2-3H,4H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 640n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human HCT116 cells assessed as inhibition of alpha-tubulin deacetylation


Bioorg Med Chem Lett 18: 6083-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.076
BindingDB Entry DOI: 10.7270/Q2TD9X6G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50246033
PNG
(2,2,2-Trifluoro-1-(5-{3-[(methylsulfonyl)methyl]-1...)
Show SMILES CS(=O)(=O)Cc1noc(n1)-c1ccc(s1)C(=O)C(F)(F)F
Show InChI InChI=1S/C10H7F3N2O4S2/c1-21(17,18)4-7-14-9(19-15-7)6-3-2-5(20-6)8(16)10(11,12)13/h2-3H,4H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 640n/an/an/an/a



Istituto Di Ricerche Di Biologia Molecolare

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human HCT116 cells assessed as alpha-tubulin hyperacetylation after 24 hrs


J Med Chem 52: 6782-9 (2009)


Article DOI: 10.1021/jm900555u
BindingDB Entry DOI: 10.7270/Q2J966F8
More data for this
Ligand-Target Pair