Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0136
Competitor Name
SR-4559
Synonyms
847939-23-5; 1-[4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethan-1-one; MLS000863888; SMR000068843; 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone; 1-(4-((2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)sulfonyl)piperazin-1-yl)-2-(6-methylbenzofuran-3-yl)ethan-1-one; SR-01000604559; MLS000098696; SR 4559; CHEMBL1312711; BDBM94640; cid_2674365; HMS2364G17; AKOS007986421; MCULE-9984975902; TS-09118; EN300-264077; SR-01000604559-3; SR-01000604559-4; SR-01000604559-5; SR-01000604559-6; Z29514151; 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-piperazinyl]-2-(6-methyl-3-benzofuranyl)ethanone; 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazino]-2-(6-methylbenzofuran-3-yl)ethanone; 1-[4-(2,3-DIHYDRO-1,4-BENZODIOXINE-6-SULFONYL)PIPERAZIN-1-YL]-2-(6-METHYL-1-BENZOFURAN-3-YL)ETHANONE
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 456.5
Lipid-water partition coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C23H24N2O6S
IUPAC Name
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone
Canonical SMILES
CC1=CC2=C(C=C1)C(=CO2)CC(=O)N3CCN(CC3)S(=O)(=O)C4=CC5=C(C=C4)OCCO5
InChI
InChI=1S/C23H24N2O6S/c1-16-2-4-19-17(15-31-21(19)12-16)13-23(26)24-6-8-25(9-7-24)32(27,28)18-3-5-20-22(14-18)30-11-10-29-20/h2-5,12,14-15H,6-11,13H2,1H3
InChIKey
HJVYLFAPJPGKEE-UHFFFAOYSA-N

The Competitor Interaction Atlas

Probe(s) Related This Competitor

PAL-AfBPP Probe
Click To Hide/Show 3 Probe Related to This Competitor
Probe Name Structure Concentration Cell-system Ref
OEA-DA
 Probe Info  		10 uM Human normal cells (HEK-293T) [1]
AEA-DA
 Probe Info  		10 uM Human normal cells (HEK-293T) [1]
A-DA
 Probe Info  		10 uM Human normal cells (HEK-293T) [1]

Target(s) List of this Competitor

10 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
1-acylglycerol-3-phosphate O-acyltransferase ABHD5 (ABHD5) LDTP09542 6.47  LDD0329 
Ceramide synthase 2 (CERS2) LDTP10329 4.99  LDD0333 
Dehydrogenase/reductase SDR family member 1 (DHRS1) LDTP10550 3.37  LDD0333 
Lipid droplet-associated hydrolase (LDAH) LDTP16007 3.14  LDD0333 
Palmitoyl-protein thioesterase ABHD10, mitochondrial (ABHD10) LDTP12628 4.98  LDD0330 
Prolyl endopeptidase-like (PREPL) LDTP06849 4.67  LDD0333 
Retinal dehydrogenase 2 (ALDH1A2) LDTP01419 3.29  LDD0333 
S-methyl-5'-thioadenosine phosphorylase (MTAP) LDTP05758 3.85  LDD0330 
Sterol O-acyltransferase 1 (SOAT1) LDTP03769 3.74  LDD0333 
Thiol S-methyltransferase TMT1A (TMT1A) LDTP12056 8.40  LDD0333 
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⏷ Show the Full List of 10 Enzyme
1 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 4.76  LDD0330 
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1 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Mediator of RNA polymerase II transcription subunit 25 (MED25) LDTP07906 5.18  LDD0333 
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Full Information of The Labelling Profiles of This Competitor

Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 10 uM
Quantitative Method SILAC
Competitor Name SR-4559
Competitor Concentration 5 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model Normal
Model Name Human normal cells (HEK-293T)
Interaction Atlas ID  LDD0329  Download The Altas
  
Experiment 2 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 10 uM
Quantitative Method SILAC
Competitor Name SR-4559
Competitor Concentration 25 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model Normal
Model Name Human normal cells (HEK-293T)
Interaction Atlas ID  LDD0330  Download The Altas
Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 10 uM
Quantitative Method SILAC
Competitor Name SR-4559
Competitor Concentration 25 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model Normal
Model Name Human normal cells (HEK-293T)
Interaction Atlas ID  LDD0333  Download The Altas
Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 10 uM
Quantitative Method SILAC
Competitor Name SR-4559
Competitor Concentration 25 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model Normal
Model Name Human normal cells (HEK-293T)
Interaction Atlas ID  LDD0341  Download The Altas

References

1 Mapping Protein Targets of Bioactive Small Molecules Using Lipid-Based Chemical Proteomics. ACS Chem Biol. 2017 Oct 20;12(10):2671-2681. doi: 10.1021/acschembio.7b00581. Epub 2017 Sep 20.
Mass spectrometry data entry: PXD007570