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

6 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 6.06  LDD1721 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 6.06  LDD1721 
Phospholipase A2 group XV (PLA2G15) LDTP09088 7.31  LDD1721 
Phospholipase A2 group XV (PLA2G15) LDTP09088 7.31  LDD1721 
Probable serine carboxypeptidase CPVL (CPVL) LDTP15988 7.01  LDD1721 
Probable serine carboxypeptidase CPVL (CPVL) LDTP15988 7.01  LDD1721 
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⏷ Show the Full List of 6 Enzyme
4 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 
Scavenger receptor class B member 1 (SCARB1) LDTP09547 5.21  LDD1721 
Sigma intracellular receptor 2 (TMEM97) LDTP06945 5.74  LDD1721 
Sigma intracellular receptor 2 (TMEM97) LDTP06945 5.74  LDD1721 
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2 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Neuferricin (CYB5D2) LDTP15623 5.50  LDD1721 
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