Details of the Probe

General Information of Probe

Probe ID
LDPC0544
Probe Name
C318
Synonyms
Z4225954253
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 329.4
Lipid-water partition coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C16H23N7O
IUPAC Name
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1-methylpiperidin-4-yl)-1H-1,2,4-triazole-3-carboxamide
Canonical SMILES
CN1CCC(CC1)C2=NC(=NN2)C(=O)NCCC3(N=N3)CCC#C
InChI
InChI=1S/C16H23N7O/c1-3-4-7-16(21-22-16)8-9-17-15(24)14-18-13(19-20-14)12-5-10-23(2)11-6-12/h1,12H,4-11H2,2H3,(H,17,24)(H,18,19,20)
InChIKey
KQVOHBRUMICXSV-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
Cathepsin B (CTSB) LDTP02223 6.19  LDD1984 
Endothelin-converting enzyme 1 (ECE1) LDTP04008 5.66  LDD1984 
Leucyl-cystinyl aminopeptidase (LNPEP) LDTP13358 5.98  LDD1984 
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3 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Amyloid-beta precursor protein (APP) LDTP02071 8.94  LDD1984 
Low-density lipoprotein receptor-related protein 2 (LRP2) LDTP05218 4.92  LDD1984 
Prosaposin (PSAP) LDTP02215 5.24  LDD1984 
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1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
C-type mannose receptor 2 (MRC2) LDTP13114 5.35  LDD1984 
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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
 LDD1984 
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