Details of the Probe

General Information of Probe

Probe ID
LDPC0483
Probe Name
C250
Synonyms
Z4282859653
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 350.4
Lipid-water partition coefficient (xlogp) -0.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C17H26N4O4
IUPAC Name
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(hydroxymethyl)-1,3,6,7,9,9a-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-4-yl]methyl]propanamide
Canonical SMILES
C#CCCC1(N=N1)CCC(=O)NCC2(COCC3N2CCOC3)CO
InChI
InChI=1S/C17H26N4O4/c1-2-3-5-17(19-20-17)6-4-15(23)18-11-16(12-22)13-25-10-14-9-24-8-7-21(14)16/h1,14,22H,3-13H2,(H,18,23)
InChIKey
AJUJEHWNVIYPDY-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

2 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Apoptosis-inducing factor 1, mitochondrial (AIFM1) LDTP01687 5.06  LDD1923 
Histone-lysine N-methyltransferase SMYD3 (SMYD3) LDTP12020 9.06  LDD1923 
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1 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Sugar transporter SWEET1 (SLC50A1) LDTP11136 5.17  LDD1923 
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1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Neuferricin (CYB5D2) LDTP15623 15.35  LDD1923 
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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
 LDD1923 
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