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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Histone deacetylase 6' and Ligand = 'BDBM50499323'   
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))		BDBM50499323
PNG
(CHEMBL4299428)
Show SMILES [H][C@]1(C[C@](C)(OC)[C@@](O)(CN(C)Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)[C@@H](C)O1)O[C@@H]1[C@@H](C)C(=O)O[C@@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@](C)(O)[C@]([H])(O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H]1C |r|
Show InChI InChI=1S/C55H95N7O14/c1-16-43-54(10,68)48(65)37(6)61(14)29-33(2)27-52(8,67)49(76-51-46(64)42(59(11)12)26-34(3)72-51)35(4)47(36(5)50(66)74-43)75-45-28-53(9,71-15)55(69,38(7)73-45)32-60(13)30-39-21-23-40(24-22-39)41-31-62(58-56-41)25-19-17-18-20-44(63)57-70/h21-24,31,33-38,42-43,45-49,51,64-65,67-70H,16-20,25-30,32H2,1-15H3,(H,57,63)/t33-,34-,35-,36-,37-,38-,42+,43+,45-,46-,47+,48-,49-,51+,52-,53+,54-,55-/m1/s1
PDB
MMDB

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Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 32n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectr...

Bioorg Med Chem 23: 7543-64 (2015)


Article DOI: 10.1016/j.bmc.2015.10.045
BindingDB Entry DOI: 10.7270/Q2RX9G2V
More data for this
Ligand-Target Pair