Details of the Probe

General Information of Probe

Probe ID
LDPC0633
Probe Name
C418
Synonyms
Z4282859881
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 325.31
Lipid-water partition coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C14H17F2N5O2
IUPAC Name
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,2-difluoroethyl)-3-methoxypyrazol-4-yl]propanamide
Canonical SMILES
COC1=NN(C=C1NC(=O)CCC2(N=N2)CCC#C)CC(F)F
InChI
InChI=1S/C14H17F2N5O2/c1-3-4-6-14(19-20-14)7-5-12(22)17-10-8-21(9-11(15)16)18-13(10)23-2/h1,8,11H,4-7,9H2,2H3,(H,17,22)
InChIKey
UGRITOANPRYBJF-UHFFFAOYSA-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
5'-3' exonuclease PLD3 (PLD3) LDTP08476 20.68  LDD2073 
Heme oxygenase 2 (HMOX2) LDTP03540 20.97  LDD2073 
Lysophosphatidic acid phosphatase type 6 (ACP6) LDTP12363 42.22  LDD2073 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 43.41  LDD2073 
Ribosomal protein S6 kinase alpha-1 (RPS6KA1) LDTP06384 24.42  LDD2073 
Ribosomal protein S6 kinase alpha-3 (RPS6KA3) LDTP04471 11.88  LDD2073 
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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
ER lumen protein-retaining receptor 1 (KDELR1) LDTP03277 8.34  LDD2073 
MFS-type transporter SLC18B1 (SLC18B1) LDTP07462 13.09  LDD2073 
Mitochondrial import inner membrane translocase subunit Tim17-A (TIMM17A) LDTP10913 20.25  LDD2073 
Solute carrier family 35 member F2 (SLC35F2) LDTP17641 11.16  LDD2073 
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3 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Brain-specific angiogenesis inhibitor 1-associated protein 2 (BAIAP2) LDTP13755 6.92  LDD2073 
Mdm2-binding protein (MTBP) LDTP15714 10.70  LDD2073 
Tetratricopeptide repeat protein 38 (TTC38) LDTP19372 12.47  LDD2073 
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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
 LDD2073 
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