BDBM207992 ML349
SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1
InChI Key: InChIKey=YVIJPELUPZUEJX-UHFFFAOYSA-N
Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Acyl-protein thioesterase 2 (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB Article PubMed | 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan Curated by ChEMBL | Assay Description Competitive inhibition of HEK293T cells-derived His-tagged APT2 expressed in Escherichia coli BL21(DE3) preincubated for 30 mins followed by substrat... | ACS Med Chem Lett 8: 215-220 (2017) Article DOI: 10.1021/acsmedchemlett.6b00441 BindingDB Entry DOI: 10.7270/Q2V98B7S | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Acyl-protein thioesterase 2 (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB Article PubMed | 120 | n/a | n/a | n/a | n/a | n/a | n/a | 6.5 | n/a |
University of Michigan | Assay 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... | ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Acyl-protein thioesterase 2 (APT2 P86Q) (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB Article PubMed | 130 | n/a | n/a | n/a | n/a | n/a | n/a | 6.5 | n/a |
University of Michigan | Assay 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... | ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Acyl-protein thioesterase 1 (APT1 I75L/S82A/Q83P/R149H/A150R/S151A) (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | Article PubMed | 180 | n/a | n/a | n/a | n/a | n/a | n/a | 6.5 | n/a |
University of Michigan | Assay 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... | ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Acyl-protein thioesterase 2 (APT2 M178L) (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB Article PubMed | 200 | n/a | n/a | n/a | n/a | n/a | n/a | 6.5 | n/a |
University of Michigan | Assay 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... | ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Acyl-protein thioesterase 2 (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB Article PubMed | 230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan Curated by ChEMBL | Assay Description Inhibition of APT2 (unknown origin) by FluPol-ABPP assay | Medchemcomm 5: 268-276 (2014) Article DOI: 10.1039/c3md00333g BindingDB Entry DOI: 10.7270/Q2TX3JBM | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Acyl-protein thioesterase 1 (APT1 I75L/S82A) (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | Article PubMed | 280 | n/a | n/a | n/a | n/a | n/a | n/a | 6.5 | n/a |
University of Michigan | Assay 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... | ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Acyl-protein thioesterase 1 (APT1 I75L) (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | Article PubMed | 370 | n/a | n/a | n/a | n/a | n/a | n/a | 6.5 | n/a |
University of Michigan | Assay 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... | ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Acyl-protein thioesterase 2 (APT2 H152R) (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB Article PubMed | 660 | n/a | n/a | n/a | n/a | n/a | n/a | 6.5 | n/a |
University of Michigan | Assay 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... | ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Acyl-protein thioesterase 1 (APT1 I75L/S82A/Q83P) (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | Article PubMed | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | 6.5 | n/a |
University of Michigan | Assay 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... | ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Acyl-protein thioesterase 2 (APT2 L78I/A85S/P86Q/H152R/R153A/A154S) (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB Article PubMed | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | 6.5 | n/a |
University of Michigan | Assay 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... | ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Acyl-protein thioesterase 2 (APT2 L78I/A85S/P86Q) (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB Article PubMed | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | 6.5 | n/a |
University of Michigan | Assay 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... | ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Acyl-protein thioesterase 2 (APT2 L78I/A85S) (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB Article PubMed | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | 6.5 | n/a |
University of Michigan | Assay 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... | ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Acyl-protein thioesterase 2 (APT2 L78I) (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB Article PubMed | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | 6.5 | n/a |
University of Michigan | Assay 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... | ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Acyl-protein thioesterase 1 (APT1 Q83P) (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | Article PubMed | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | 6.5 | n/a |
University of Michigan | Assay 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... | ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Acyl-protein thioesterase 1 (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | Article PubMed | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | 6.5 | n/a |
University of Michigan | Assay 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... | ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Acyl-protein thioesterase 1 (APT1 L176M) (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | Article PubMed | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | 6.5 | n/a |
University of Michigan | Assay 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... | ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Acyl-protein thioesterase 1 (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | Article PubMed | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan Curated by ChEMBL | Assay Description Inhibition of APT1 (unknown origin) by FluPol-ABPP assay | Medchemcomm 5: 268-276 (2014) Article DOI: 10.1039/c3md00333g BindingDB Entry DOI: 10.7270/Q2TX3JBM | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Acyl-protein thioesterase 2 (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB Article PubMed | n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan Curated by ChEMBL | Assay 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... | ACS Med Chem Lett 8: 215-220 (2017) Article DOI: 10.1021/acsmedchemlett.6b00441 BindingDB Entry DOI: 10.7270/Q2V98B7S | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Acyl-protein thioesterase 2 (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB Article PubMed | n/a | n/a | 1.10E+3 | 240 | n/a | n/a | n/a | n/a | 25 |
University of Michigan | Assay 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... | ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Pyridoxal kinase (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | Article PubMed | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan Curated by ChEMBL | Assay 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... | ACS Med Chem Lett 8: 215-220 (2017) Article DOI: 10.1021/acsmedchemlett.6b00441 BindingDB Entry DOI: 10.7270/Q2V98B7S | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Acyl-protein thioesterase 2 (APT2 S122A) (Homo sapiens (Human)) | BDBM207992 (ML349) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB Article PubMed | n/a | n/a | 1.00E+3 | 160 | n/a | n/a | n/a | n/a | 25 |
University of Michigan | Assay 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... | ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |