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BDBM50173517 3,5-dimethyl-4-hydroxy-5-octyl-5H-thiophen-2-one::4-Hydroxy-3,5-dimethyl-5-octyl-5H-thiophen-2-one::CHEMBL196776

SMILES: CCCCCCCCC1(C)SC(=O)C(C)C1=O

InChI Key: InChIKey=WQJGODZWMFTIGC-UHFFFAOYSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50173517   
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
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50173517
PNG
(3,5-dimethyl-4-hydroxy-5-octyl-5H-thiophen-2-one |...)
Show SMILES CCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C14H24O2S/c1-4-5-6-7-8-9-10-14(3)12(15)11(2)13(16)17-14/h11H,4-10H2,1-3H3
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

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 Mycobacterium tuberculosis H37Rv


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
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50173517
PNG
(3,5-dimethyl-4-hydroxy-5-octyl-5H-thiophen-2-one |...)
Show SMILES CCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C14H24O2S/c1-4-5-6-7-8-9-10-14(3)12(15)11(2)13(16)17-14/h11H,4-10H2,1-3H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

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