BDBM207992 ML349

SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1

InChI Key InChIKey=YVIJPELUPZUEJX-UHFFFAOYSA-N

Data  18 KI  4 IC50  2 Kd

PDB links: 1 PDB ID matches this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 22 hits for monomerid = 207992   

TargetAcyl-protein thioesterase 2(Human)
University of Michigan

Curated by ChEMBL
LigandPNGBDBM207992(ML349)
Affinity DataKi:  120nMAssay Description:Competitive inhibition of HEK293T cells-derived His-tagged APT2 expressed in Escherichia coli BL21(DE3) preincubated for 30 mins followed by substrat...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetAcyl-protein thioesterase 2(Human)
University of Michigan

Curated by ChEMBL
LigandPNGBDBM207992(ML349)
Affinity DataKi:  120nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetAcyl-protein thioesterase 2 [P86Q](Human)
University of Michigan

LigandPNGBDBM207992(ML349)
Affinity DataKi:  130nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

LigandPNGBDBM207992(ML349)
Affinity DataKi:  180nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetAcyl-protein thioesterase 2 [M178L](Human)
University of Michigan

LigandPNGBDBM207992(ML349)
Affinity DataKi:  200nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetAcyl-protein thioesterase 2(Human)
University of Michigan

Curated by ChEMBL
LigandPNGBDBM207992(ML349)
Affinity DataKi:  230nMAssay Description:Inhibition of APT2 (unknown origin) by FluPol-ABPP assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetAcyl-protein thioesterase 1 [I75L,S82A](Human)
University of Michigan

LigandPNGBDBM207992(ML349)
Affinity DataKi:  280nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetAcyl-protein thioesterase 1 [I75L](Human)
University of Michigan

LigandPNGBDBM207992(ML349)
Affinity DataKi:  370nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetAcyl-protein thioesterase 2 [H152R](Human)
University of Michigan

LigandPNGBDBM207992(ML349)
Affinity DataKi:  660nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetAcyl-protein thioesterase 1 [I75L,S82A,Q83P](Human)
University of Michigan

LigandPNGBDBM207992(ML349)
Affinity DataKi:  1.20E+3nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

LigandPNGBDBM207992(ML349)
Affinity DataKi: >1.00E+4nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetAcyl-protein thioesterase 2 [L78I,A85S,P86Q](Human)
University of Michigan

LigandPNGBDBM207992(ML349)
Affinity DataKi: >1.00E+4nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetAcyl-protein thioesterase 2 [L78I,A85S](Human)
University of Michigan

LigandPNGBDBM207992(ML349)
Affinity DataKi: >1.00E+4nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetAcyl-protein thioesterase 2 [L78I](Human)
University of Michigan

LigandPNGBDBM207992(ML349)
Affinity DataKi: >1.00E+4nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetAcyl-protein thioesterase 1 [Q83P](Human)
University of Michigan

LigandPNGBDBM207992(ML349)
Affinity DataKi: >1.00E+4nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetAcyl-protein thioesterase 1(Human)
University of Michigan

LigandPNGBDBM207992(ML349)
Affinity DataKi: >1.00E+4nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetAcyl-protein thioesterase 1 [L176M](Human)
University of Michigan

LigandPNGBDBM207992(ML349)
Affinity DataKi: >1.00E+4nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetAcyl-protein thioesterase 1(Human)
University of Michigan

LigandPNGBDBM207992(ML349)
Affinity DataKi: >1.00E+4nMAssay Description:Inhibition of APT1 (unknown origin) by FluPol-ABPP assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetAcyl-protein thioesterase 2(Human)
University of Michigan

Curated by ChEMBL
LigandPNGBDBM207992(ML349)
Affinity DataIC50:  1.10E+3nMAssay Description:Inhibition of fluorescein-labeled ML349 binding to HEK293T cells-derived His-tagged APT2 expressed in Escherichia coli BL21(DE3) after 30 mins by flu...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetAcyl-protein thioesterase 2(Human)
University of Michigan

Curated by ChEMBL
LigandPNGBDBM207992(ML349)
Affinity DataIC50:  1.10E+3nM Kd:  240nMT: 25°CAssay Description:Varying amounts of enzyme were diluted in PBS supplemented with 0.5 g/L pluronic F127 and incubated with 500 nM ML349-FL for 30 minutes at room tempe...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetPyridoxal kinase(Human)
University of Michigan

Curated by ChEMBL
LigandPNGBDBM207992(ML349)
Affinity DataIC50: >1.00E+4nMAssay Description:Inhibition of fluorescein-labeled ML349 binding to HEK293T cells-derived His-tagged PDXK expressed in Escherichia coli BL21(DE3) after 30 mins by flu...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetAcyl-protein thioesterase 2 [S122A](Human)
University of Michigan

LigandPNGBDBM207992(ML349)
Affinity DataIC50:  1.00E+3nM Kd:  160nMT: 25°CAssay Description:Varying amounts of enzyme were diluted in PBS supplemented with 0.5 g/L pluronic F127 and incubated with 500 nM ML349-FL for 30 minutes at room tempe...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)