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BDBM50180111 3,5-dimethyl-4-hydroxy-5-((S)2-methylbutyl)-5H-thiophen-2-one::CHEMBL370787

SMILES: CC[C@H](C)CC1(C)SC(=O)C(C)C1=O

InChI Key: InChIKey=DGCWGCBTVBOIST-JYPKXMCJSA-N

Data: 1 IC50

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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50180111   
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
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50180111
PNG
(3,5-dimethyl-4-hydroxy-5-((S)2-methylbutyl)-5H-thi...)
Show SMILES CC[C@H](C)CC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C11H18O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h7-8H,5-6H2,1-4H3/t7-,8?,11?/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against FabH from Escherichia coli ANSI


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair