Details of the Probe

General Information of Probe

Probe ID
LDPC0579
Probe Name
C358
Synonyms
Z4282860393
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 323.5
Lipid-water partition coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H25N3O2S
IUPAC Name
3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one
Canonical SMILES
CCC1(CN(CCS1=O)C(=O)CCC2(N=N2)CCC#C)CC
InChI
InChI=1S/C16H25N3O2S/c1-4-7-9-16(17-18-16)10-8-14(20)19-11-12-22(21)15(5-2,6-3)13-19/h1H,5-13H2,2-3H3
InChIKey
ZROAWHFSIHWXTB-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

1 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 5.94  LDD2019 
------------------------------------------------------------------------------------
3 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Brain-specific angiogenesis inhibitor 1-associated protein 2 (BAIAP2) LDTP13755 5.43  LDD2019 
Neuferricin (CYB5D2) LDTP15623 5.03  LDD2019 
Protein unc-119 homolog B (UNC119B) LDTP00105 6.68  LDD2019 
------------------------------------------------------------------------------------

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
 LDD2019 
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