Details of the Probe

General Information of Probe

Probe ID
LDPC0600
Probe Name
C381
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 316.365
Lipid-water partition coefficient (xlogp) 0.8547
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C15H20N6O2
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N2C([H])([H])C(OC([H])([H])[H])(c3c([H])nnn3C([H])([H])[H])C2([H])[H])N=N1
InChI
InChI=1S/C15H20N6O2/c1-4-5-7-15(17-18-15)8-6-13(22)21-10-14(11-21,23-3)12-9-16-19-20(12)2/h1,9H,5-8,10-11H2,2-3H3
InChIKey
VYEXOAFBVAJHLA-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
7-methylguanosine phosphate-specific 5'-nucleotidase (NT5C3B) LDTP10032 29.24  LDD2040 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 4.92  LDD2040 
Prostaglandin reductase 3 (PTGR3) LDTP15422 7.16  LDD2040 
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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 6.15  LDD2040 
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3 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Neuferricin (CYB5D2) LDTP15623 5.78  LDD2040 
p53 and DNA damage-regulated protein 1 (PDRG1) LDTP16099 5.74  LDD2040 
Protein CutA (CUTA) LDTP01075 5.90  LDD2040 
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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
 LDD2040 
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