Details of the Probe

General Information of Probe

Probe ID
LDPC0592
Probe Name
C371
Synonyms
Z4225966120
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 324.4
Lipid-water partition coefficient (xlogp) 0.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C14H20N4O3S
IUPAC Name
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,2-dioxo-2lambda6-thia-1-azabicyclo[2.2.2]octane-4-carboxamide
Canonical SMILES
C#CCCC1(N=N1)CCNC(=O)C23CCN(CC2)S(=O)(=O)C3
InChI
InChI=1S/C14H20N4O3S/c1-2-3-4-14(16-17-14)5-8-15-12(19)13-6-9-18(10-7-13)22(20,21)11-13/h1H,3-11H2,(H,15,19)
InChIKey
FBJLFGWZOMGJFE-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
TLC domain-containing protein 1 (TLCD1) LDTP10182 13.64  LDD2032 
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3 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mitochondrial S-adenosylmethionine carrier protein (SLC25A26) LDTP07885 8.57  LDD2032 
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 13.36  LDD2032 
Transmembrane emp24 domain-containing protein 2 (TMED2) LDTP06365 8.82  LDD2032 
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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
 LDD2032 
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