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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Histone deacetylase 1' and Ligand = 'BDBM27187'   
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 1


(Homo sapiens (Human))		BDBM27187
PNG
(triazole-linked clarithromycin-based compound, 24c)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
Show InChI InChI=1S/C53H87N5O15/c1-14-40-53(10,65)46(62)32(4)43(60)30(2)26-52(9,68-13)48(33(5)45(34(6)49(64)71-40)72-42-27-51(8,67-12)47(63)35(7)70-42)73-50-44(61)39(25-31(3)69-50)57(11)28-36-20-22-37(23-21-36)38-29-58(56-54-38)24-18-16-15-17-19-41(59)55-66/h20-23,29-35,39-40,42,44-48,50,61-63,65-66H,14-19,24-28H2,1-13H3,(H,55,59)/t30-,31-,32+,33+,34-,35+,39+,40-,42+,44-,45+,46-,47+,48-,50+,51-,52-,53-/m1/s1
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Article
PubMed
n/an/a 4.10n/an/an/an/a8.037



Georgia Institute of Technology



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...

J Med Chem 52: 456-68 (2009)


Article DOI: 10.1021/jm801128g
BindingDB Entry DOI: 10.7270/Q2542KXF
More data for this
Ligand-Target Pair