Details of the Probe

General Information of Probe

Probe ID
LDPC0360
Probe Name
C113
Synonyms
Z4286347399
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 320.39
Lipid-water partition coefficient (xlogp) -0.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C16H24N4O3
IUPAC Name
3-(3-but-3-ynyldiazirin-3-yl)-1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
Canonical SMILES
C#CCCC1(N=N1)CCC(=O)N2CC(C(C2)O)N3CCOCC3
InChI
InChI=1S/C16H24N4O3/c1-2-3-5-16(17-18-16)6-4-15(22)20-11-13(14(21)12-20)19-7-9-23-10-8-19/h1,13-14,21H,3-12H2/t13-,14-/m1/s1
InChIKey
XFZKNFCINGOOSJ-ZIAGYGMSSA-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
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 5.24  LDD1800 
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1 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 5.94  LDD1800 
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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
 LDD1800 
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