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BDBM50180135 (R)-3,5-dimethyl-4-hydroxy-5-((1E,3E)-2-methylpenta-1,3-dienyl)-5H-thiophen-2-one::CHEMBL382200

SMILES: C\C=C\C(\C)=C\[C@@]1(C)SC(=O)C(C)C1=O

InChI Key: InChIKey=DGOVNMKGWUFZFR-JWRSGSHQSA-N

Data: 3 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 3 hits for monomerid = 50180135   
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 2


(Mycobacterium tuberculosis)
BDBM50180135
PNG
((R)-3,5-dimethyl-4-hydroxy-5-((1E,3E)-2-methylpent...)
Show SMILES C\C=C\C(\C)=C\[C@@]1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,9H,1-4H3/b6-5+,8-7+/t9?,12-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.00E+5n/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)

More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50180135
PNG
((R)-3,5-dimethyl-4-hydroxy-5-((1E,3E)-2-methylpent...)
Show SMILES C\C=C\C(\C)=C\[C@@]1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,9H,1-4H3/b6-5+,8-7+/t9?,12-/m1/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.00E+4n/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)

More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 1


(Escherichia coli (strain K12))
BDBM50180135
PNG
((R)-3,5-dimethyl-4-hydroxy-5-((1E,3E)-2-methylpent...)
Show SMILES C\C=C\C(\C)=C\[C@@]1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,9H,1-4H3/b6-5+,8-7+/t9?,12-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.00E+5n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)