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SMILES: COc1cccc(NC(=O)[C@H](CCCCCC(C)=O)NC(=O)c2cncs2)c1

InChI Key: InChIKey=SJJXAPNKFPPUMF-KRWDZBQOSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50195111   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50195111
PNG
((S)-N-(1-(3-methoxyphenylamino)-1,8-dioxononan-2-y...)
Show SMILES COc1cccc(NC(=O)[C@H](CCCCCC(C)=O)NC(=O)c2cncs2)c1
Show InChI InChI=1S/C20H25N3O4S/c1-14(24)7-4-3-5-10-17(23-20(26)18-12-21-13-28-18)19(25)22-15-8-6-9-16(11-15)27-2/h6,8-9,11-13,17H,3-5,7,10H2,1-2H3,(H,22,25)(H,23,26)/t17-/m0/s1
PDB
MMDB

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PC cid
PC sid
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Article
PubMed
n/an/a 33n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (mean IC50)

Bioorg Med Chem Lett 16: 5948-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.002
BindingDB Entry DOI: 10.7270/Q2RN38PD
More data for this
Ligand-Target Pair