Details of the Probe

General Information of Probe

Probe ID
LDPC0463
Probe Name
C230
Synonyms
Z3426180920
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 341.4
Lipid-water partition coefficient (xlogp) 0.5
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H23N3O4S
IUPAC Name
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(1,1-dioxothian-4-yl)oxyethyl]propanamide
Canonical SMILES
C#CCCC1(N=N1)CCC(=O)NCCOC2CCS(=O)(=O)CC2
InChI
InChI=1S/C15H23N3O4S/c1-2-3-7-15(17-18-15)8-4-14(19)16-9-10-22-13-5-11-23(20,21)12-6-13/h1,13H,3-12H2,(H,16,19)
InChIKey
BFBLAXISCNUNGB-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

3 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
DNA replication licensing factor MCM3 (MCM3) LDTP03316 5.98  LDD1903 
Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (ACADM) LDTP02565 24.25  LDD1903 
Prostaglandin reductase 3 (PTGR3) LDTP15422 7.94  LDD1903 
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2 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 8.40  LDD1903 
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 9.58  LDD1903 
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1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Reticulocalbin-1 (RCN1) LDTP06352 10.13  LDD1903 
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Full Information of The Labelling Profiles of This Probe

Quantification: AfBPP Probe vs Negative Probe
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
Probe:50uM; negative probe:50uM
Quantitative Method
TMT
In Vitro Experiment Model
Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model
Normal
Model Name
Human normal cells (HEK-293T)
Note
Negative probe:C#CCCC1(CCC(NC)=O)N=N1
Interaction Atlas ID
 LDD1903 
Download The Altas

References

1 Large-scale chemoproteomics expedites ligand discovery and predicts ligand behavior in cells. Science. 2024 Apr 26;384(6694):eadk5864. doi: 10.1126/science.adk5864. Epub 2024 Apr 26.
Mass spectrometry data entry: PXD041587