Details of the Probe

General Information of Probe

Probe ID
LDPC0573
Probe Name
C352
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 333.417
Lipid-water partition coefficient (xlogp) 1.7511
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H19N5O2S
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])c2nc(C([H])([H])N([H])C(=O)C([H])([H])[H])sc2[H])N=N1
InChI
InChI=1S/C15H19N5O2S/c1-3-4-6-15(19-20-15)7-5-13(22)17-8-12-10-23-14(18-12)9-16-11(2)21/h1,10H,4-9H2,2H3,(H,16,21)(H,17,22)
InChIKey
OTMDKIONBKHQAG-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

2 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Peroxisomal trans-2-enoyl-CoA reductase (PECR) LDTP11437 5.98  LDD2013 
Prostaglandin reductase 3 (PTGR3) LDTP15422 9.13  LDD2013 
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1 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 9.38  LDD2013 
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1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Clustered mitochondria protein homolog (CLUH) LDTP14486 4.96  LDD2013 
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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
 LDD2013 
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