Details of the Probe

General Information of Probe

Probe ID
LDPC0281
Probe Name
C012
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 319.283
Lipid-water partition coefficient (xlogp) 1.4145
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C13H16F3N3O3
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])N([H])C(=O)C2([H])OC([H])([H])C([H])([H])OC2([H])C(F)(F)F)N=N1
InChI
InChI=1S/C13H16F3N3O3/c1-2-3-4-12(18-19-12)5-6-17-11(20)9-10(13(14,15)16)22-8-7-21-9/h1,9-10H,3-8H2,(H,17,20)/t9-,10+/m0/s1
InChIKey
MKKGQBLTSFUPJL-VHSXEESVSA-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
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 6.06  LDD1721 
Phospholipase A2 group XV (PLA2G15) LDTP09088 7.31  LDD1721 
Probable serine carboxypeptidase CPVL (CPVL) LDTP15988 7.01  LDD1721 
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2 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Scavenger receptor class B member 1 (SCARB1) LDTP09547 5.21  LDD1721 
Sigma intracellular receptor 2 (TMEM97) LDTP06945 5.74  LDD1721 
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1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Neuferricin (CYB5D2) LDTP15623 5.50  LDD1721 
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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
 LDD1721 
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