Details of the Probe

General Information of Probe

Probe ID
LDPC0595
Probe Name
C375
Synonyms
Z3410167197
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 377.4
Lipid-water partition coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C15H18F3N3O3S
IUPAC Name
1-[(3aR,6aR)-1,1-dioxo-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-2H-thieno[2,3-c]pyrrol-5-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
Canonical SMILES
C#CCCC1(N=N1)CCC(=O)N2CC3C(C2)(CCS3(=O)=O)C(F)(F)F
InChI
InChI=1S/C15H18F3N3O3S/c1-2-3-5-14(19-20-14)6-4-12(22)21-9-11-13(10-21,15(16,17)18)7-8-25(11,23)24/h1,11H,3-10H2/t11-,13-/m0/s1
InChIKey
VVLDZSNKRWVUDH-AAEUAGOBSA-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
3-ketodihydrosphingosine reductase (KDSR) LDTP05476 9.06  LDD2035 
Leucyl-cystinyl aminopeptidase (LNPEP) LDTP13358 8.06  LDD2035 
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3 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 8.11  LDD2035 
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 13.36  LDD2035 
Transmembrane emp24 domain-containing protein 2 (TMED2) LDTP06365 7.52  LDD2035 
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1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Phosphatidylethanolamine-binding protein 1 (PEBP1) LDTP03520 9.45  LDD2035 
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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
 LDD2035 
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