General Information of Probe

Probe ID
LDPC0308
Probe Name
C050
Synonyms
2418731-78-7;EN300-26689827;Z4282859882;3-(3-But-3-ynyldiazirin-3-yl)-N-[1-(2-methylsulfonylpyrimidin-4-yl)cyclopropyl]propanamide;3-[3-(but-3-yn-1-yl)-3H-diazirin-3-yl]-N-[1-(2-methanesulfonylpyrimidin-4-yl)cyclopropyl]propanamide
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 361.4
Lipid-water partition coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C16H19N5O3S
IUPAC Name
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-methylsulfonylpyrimidin-4-yl)cyclopropyl]propanamide
Canonical SMILES
CS(=O)(=O)C1=NC=CC(=N1)C2(CC2)NC(=O)CCC3(N=N3)CCC#C
InChI
InChI=1S/C16H19N5O3S/c1-3-4-7-16(20-21-16)8-5-13(22)19-15(9-10-15)12-6-11-17-14(18-12)25(2,23)24/h1,6,11H,4-5,7-10H2,2H3,(H,19,22)
InChIKey
NOIBGUQKGODKNB-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

1 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Propionyl-CoA carboxylase beta chain, mitochondrial (PCCB) LDTP02096 6.77  LDD1748 
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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

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