Details of the Probe

General Information of Probe

Probe ID
LDPC0393
Probe Name
C152
Synonyms
Z4225943405
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 284.3
Lipid-water partition coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C13H18F2N4O
IUPAC Name
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2,2-difluoroethyl)azetidine-3-carboxamide
Canonical SMILES
C#CCCC1(N=N1)CCNC(=O)C2CN(C2)CC(F)F
InChI
InChI=1S/C13H18F2N4O/c1-2-3-4-13(17-18-13)5-6-16-12(20)10-7-19(8-10)9-11(14)15/h1,10-11H,3-9H2,(H,16,20)
InChIKey
APKLEHSPFDKAFB-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

3 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
ATP-dependent translocase ABCB1 (ABCB1) LDTP02254 9.65  LDD1833 
CAAX prenyl protease 1 homolog (ZMPSTE24) LDTP01328 21.11  LDD1833 
Transmembrane protein with metallophosphoesterase domain (TMPPE) LDTP07831 8.28  LDD1833 
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3 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Acetyl-coenzyme A transporter 1 (SLC33A1) LDTP00262 13.36  LDD1833 
Sigma intracellular receptor 2 (TMEM97) LDTP06945 5.74  LDD1833 
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 7.41  LDD1833 
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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
 LDD1833 
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