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BDBM50180110 3,5-dimethyl-4-hydroxy-5-(1-methylhexyl)-5H-thiophen-2-one::CHEMBL199463

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

InChI Key: InChIKey=PAEKPHDFBYRRMM-UHFFFAOYSA-N

Data: 5 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50180110   
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
3-oxoacyl-[acyl-carrier-protein] synthase 1


(Escherichia coli (strain K12))
BDBM50180110
PNG
(3,5-dimethyl-4-hydroxy-5-(1-methylhexyl)-5H-thioph...)
Show SMILES CCCCCC(C)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C13H22O2S/c1-5-6-7-8-9(2)13(4)11(14)10(3)12(15)16-13/h9-10H,5-8H2,1-4H3
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against FabB from Escherichia coli ANSI


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50180110
PNG
(3,5-dimethyl-4-hydroxy-5-(1-methylhexyl)-5H-thioph...)
Show SMILES CCCCCC(C)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C13H22O2S/c1-5-6-7-8-9(2)13(4)11(14)10(3)12(15)16-13/h9-10H,5-8H2,1-4H3
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180110
PNG
(3,5-dimethyl-4-hydroxy-5-(1-methylhexyl)-5H-thioph...)
Show SMILES CCCCCC(C)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C13H22O2S/c1-5-6-7-8-9(2)13(4)11(14)10(3)12(15)16-13/h9-10H,5-8H2,1-4H3
PDB
MMDB

KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50180110
PNG
(3,5-dimethyl-4-hydroxy-5-(1-methylhexyl)-5H-thioph...)
Show SMILES CCCCCC(C)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C13H22O2S/c1-5-6-7-8-9(2)13(4)11(14)10(3)12(15)16-13/h9-10H,5-8H2,1-4H3
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+6n/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
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50180110
PNG
(3,5-dimethyl-4-hydroxy-5-(1-methylhexyl)-5H-thioph...)
Show SMILES CCCCCC(C)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C13H22O2S/c1-5-6-7-8-9(2)13(4)11(14)10(3)12(15)16-13/h9-10H,5-8H2,1-4H3
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+6n/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
More data for this
Ligand-Target Pair