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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 = 'BDBM50499353'   
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))		BDBM50499353
PNG
(CHEMBL4299362)
Show SMILES [H][C@]1(C[C@](C)(OC)[C@@](O)(CN(C)Cc2ccc(cc2)-c2cn(CCCC(=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/C53H91N7O14/c1-16-41-52(10,66)46(63)35(6)59(14)27-31(2)25-50(8,65)47(74-49-44(62)40(57(11)12)24-32(3)70-49)33(4)45(34(5)48(64)72-41)73-43-26-51(9,69-15)53(67,36(7)71-43)30-58(13)28-37-19-21-38(22-20-37)39-29-60(56-54-39)23-17-18-42(61)55-68/h19-22,29,31-36,40-41,43-47,49,62-63,65-68H,16-18,23-28,30H2,1-15H3,(H,55,61)/t31-,32-,33-,34-,35-,36-,40+,41+,43-,44-,45+,46-,47-,49+,50-,51+,52-,53-/m1/s1
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 181n/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