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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 = 'BDBM50499362'   
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))		BDBM50499362
PNG
(CHEMBL4299470)
Show SMILES [H][C@@]1(C[C@@](C)(OC)[C@@H](O)[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)Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)[C@H]1C |r|
Show InChI InChI=1S/C52H88N6O14/c1-14-40-52(10,65)45(61)34(6)56(11)27-30(2)25-50(8,64)47(32(4)44(33(5)48(63)70-40)71-42-26-51(9,67-13)46(62)35(7)69-42)72-49-43(60)39(24-31(3)68-49)57(12)28-36-19-21-37(22-20-36)38-29-58(55-53-38)23-17-15-16-18-41(59)54-66/h19-22,29-35,39-40,42-47,49,60-62,64-66H,14-18,23-28H2,1-13H3,(H,54,59)/t30-,31-,32-,33-,34-,35-,39+,40+,42-,43-,44+,45-,46-,47-,49+,50-,51+,52-/m0/s1
PDB
MMDB

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KEGG

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 14n/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