Details of the Probe

General Information of Probe

Probe ID
LDPC0289
Probe Name
C023
Synonyms
Z4282860714
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 328.4
Lipid-water partition coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H24N4O2
IUPAC Name
8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile
Canonical SMILES
C#CCCC1(N=N1)CCC(=O)N2CCCC3(C2C#N)CCCCO3
InChI
InChI=1S/C18H24N4O2/c1-2-3-10-18(20-21-18)11-7-16(23)22-12-6-9-17(15(22)14-19)8-4-5-13-24-17/h1,15H,3-13H2
InChIKey
FAOPLMASGQYEIR-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
N-terminal Xaa-Pro-Lys N-methyltransferase 1 (NTMT1) LDTP11273 6.82  LDD1729 
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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
 LDD1729 
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