BDBM50241313 (5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2(5H)-one::(R)-(+)-Thiolactomycin::(R)-4-Hydroxy-3,5-dimethyl-5-((E)-2-methyl-buta-1,3-dienyl)-5H-thiophen-2-one::(R,E)-4-hydroxy-3,5-dimethyl-5-(2-methylbuta-1,3-dienyl)thiophen-2(5H)-one::5R-Thiolactomycin::CHEMBL399043::TLM analog, 1

SMILES CC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O

InChI Key InChIKey=IKJRVRCIDNWYPZ-CXQVHHQOSA-N

Data  2 KI  11 IC50  6 Kd

PDB links: 5 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 19 hits for monomerid = 50241313   

Target3-oxoacyl-[acyl-carrier-protein] synthase 1(Mycobacterium tuberculosis)
Institute For Chemical Biology & Drug Discovery

LigandPNGBDBM50241313((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Affinity DataKi:  1.90E+3nMpH: 8.5Assay Description:Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...More data for this Ligand-Target Pair
Target3-oxoacyl-[acyl-carrier-protein] synthase 1(Mycobacterium tuberculosis)
Institute For Chemical Biology & Drug Discovery

LigandPNGBDBM50241313((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Affinity DataKi:  1.75E+5nMpH: 8.5Assay Description:Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...More data for this Ligand-Target Pair
Target3-oxoacyl-[acyl-carrier-protein] synthase 3(Mycobacterium tuberculosis)
National Institute Of Allergy And Infectious Diseases

Curated by ChEMBL
LigandPNGBDBM50241313((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Affinity DataIC50:  4.00E+3nMAssay Description:Inhibitory activity against KasA from Mycobacterium tuberculosis H37RvMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
Target3-oxoacyl-[acyl-carrier-protein] synthase 3(Mycobacterium tuberculosis)
National Institute Of Allergy And Infectious Diseases

Curated by ChEMBL
LigandPNGBDBM50241313((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Affinity DataIC50:  8.70E+4nMAssay Description:Inhibitory activity against FabH from Mycobacterium tuberculosis H37RvMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
Target3-oxoacyl-[acyl-carrier-protein] synthase 2(Mycobacterium tuberculosis)
National Institute Of Allergy And Infectious Diseases

Curated by ChEMBL
LigandPNGBDBM50241313((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Affinity DataIC50:  6.00E+3nMAssay Description:Inhibitory activity against KasB from Mycobacterium tuberculosis H37RvMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
Target3-oxoacyl-[acyl-carrier-protein] synthase 1(Escherichia coli (strain K12))
National Institute Of Allergy And Infectious Diseases

Curated by ChEMBL
LigandPNGBDBM50241313((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Affinity DataIC50:  1.20E+4nMAssay Description:Inhibitory activity against FabB from Escherichia coli ANSIMore data for this Ligand-Target Pair
TargetFatty acid synthase(Homo sapiens (Human))
National Institute Of Allergy And Infectious Diseases

Curated by ChEMBL
LigandPNGBDBM50241313((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Affinity DataIC50:  1.00E+5nMAssay Description:Inhibitory activity against human FAS1More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
Target3-oxoacyl-[acyl-carrier-protein] synthase 2(Staphylococcus aureus)
Colorado State University

Curated by ChEMBL
LigandPNGBDBM50241313((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Affinity DataKd:  1.07E+5nMAssay Description:Binding affinity to Staphylococcus aureus wild type FabF expressed in Escherichia coli BL21 (DE3) PlysS cells by intrinsic tryptophan fluorescence qu...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetFatty acid synthase(Rattus norvegicus)
Wayne State University

Curated by ChEMBL
LigandPNGBDBM50241313((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Affinity DataIC50: >9.51E+5nMAssay Description:Inhibition of FASN in rat liverMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
Target3-oxoacyl-[acyl-carrier-protein] synthase 3(Mycobacterium tuberculosis)
National Institute Of Allergy And Infectious Diseases

Curated by ChEMBL
LigandPNGBDBM50241313((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Affinity DataIC50:  7.50E+4nMAssay Description:Inhibition of Mycobacterium tuberculosis FabHMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetDNA-(apurinic or apyrimidinic site) endonuclease(Homo sapiens (Human))
Russian Academy Of Sciences

Curated by ChEMBL
LigandPNGBDBM50241313((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Affinity DataIC50:  1.00E+3nMAssay Description:Inhibition of human APE1 preincubated for 15 mins followed by substrate addition by HTS assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetFatty acid synthase(Homo sapiens (Human))
National Institute Of Allergy And Infectious Diseases

Curated by ChEMBL
LigandPNGBDBM50241313((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Affinity DataIC50:  9.98E+4nMAssay Description:Inhibitory concentration against purified human fatty acid synthase activity in ZR-75-1 breast cancer cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetFatty acid synthase(Homo sapiens (Human))
National Institute Of Allergy And Infectious Diseases

Curated by ChEMBL
LigandPNGBDBM50241313((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Affinity DataIC50:  1.00E+5nMAssay Description:Inhibitory concentration against purified human fatty acid synthase activity in ZR-75-1 breast cancer cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
Target3-oxoacyl-[acyl-carrier-protein] synthase 2(Staphylococcus aureus)
Colorado State University

Curated by ChEMBL
LigandPNGBDBM50241313((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Affinity DataKd:  8.80E+4nMAssay Description:Binding affinity to Staphylococcus aureus FabF C165Q mutant expressed in Escherichia coli BL21 (DE3) PlysS cells by intrinsic tryptophan fluorescence...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
Target3-oxoacyl-[acyl-carrier-protein] synthase 2(Staphylococcus aureus)
Colorado State University

Curated by ChEMBL
LigandPNGBDBM50241313((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Affinity DataKd:  1.07E+5nMAssay Description:Binding affinity to Staphylococcus aureus wild type FabF expressed in Escherichia coli BL21 (DE3) PlysS cells by intrinsic tryptophan fluorescence qu...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
Target3-oxoacyl-[acyl-carrier-protein] synthase 2(Staphylococcus aureus)
Colorado State University

Curated by ChEMBL
LigandPNGBDBM50241313((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Affinity DataKd:  8.80E+4nMAssay Description:Binding affinity to Staphylococcus aureus FabF C165Q mutant expressed in Escherichia coli BL21 (DE3) PlysS cells by intrinsic tryptophan fluorescence...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
Target3-oxoacyl-[acyl-carrier-protein] synthase 3(Escherichia coli)
Konkuk University

Curated by ChEMBL
LigandPNGBDBM50241313((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Affinity DataKd:  1.21E+5nMAssay Description:Binding affinity to Escherichia coli K12 KAS 3 expressed in Escherichia coli BL21 by fluorescence quenching analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
Target3-oxoacyl-[acyl-carrier-protein] synthase 1(Mycobacterium tuberculosis)
Institute For Chemical Biology & Drug Discovery

LigandPNGBDBM50241313((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Affinity DataKd:  2.26E+5nMpH: 8.5Assay Description:Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...More data for this Ligand-Target Pair
TargetFatty acid synthase(Homo sapiens (Human))
National Institute Of Allergy And Infectious Diseases

Curated by ChEMBL
LigandPNGBDBM50241313((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Affinity DataIC50: >3.80E+5nMAssay Description:Inhibition of FASN in human HepG2 cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed