Details of the Probe

General Information of Probe

Probe ID
LDPC0617
Probe Name
C398
Synonyms
Z4282859666
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 383.4
Lipid-water partition coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C18H18FN7O2
IUPAC Name
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-fluoro-3-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanamide
Canonical SMILES
C#CCCC1(N=N1)CCC(=O)NC2=CC(=C(C=C2)F)NC(=O)CN3C=NC=N3
InChI
InChI=1S/C18H18FN7O2/c1-2-3-7-18(24-25-18)8-6-16(27)22-13-4-5-14(19)15(9-13)23-17(28)10-26-12-20-11-21-26/h1,4-5,9,11-12H,3,6-8,10H2,(H,22,27)(H,23,28)
InChIKey
MHUWENGZKXXXCT-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

5 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
5'-3' exonuclease PLD3 (PLD3) LDTP08476 5.94  LDD2057 
Adenosine deaminase (ADA) LDTP01803 14.32  LDD2057 
Lysophosphatidic acid phosphatase type 6 (ACP6) LDTP12363 9.06  LDD2057 
Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (ACADM) LDTP02565 10.93  LDD2057 
Prostaglandin reductase 2 (PTGR2) LDTP08979 5.13  LDD2057 
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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
 LDD2057 
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