Details of the Probe

General Information of Probe

Probe ID
LDPC0287
Probe Name
C021
Synonyms
Z4225927626
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 340.4
Lipid-water partition coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C13H16N4O3S2
IUPAC Name
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(methanesulfonamido)thiophene-2-carboxamide
Canonical SMILES
CS(=O)(=O)NC1=C(SC=C1)C(=O)NCCC2(N=N2)CCC#C
InChI
InChI=1S/C13H16N4O3S2/c1-3-4-6-13(16-17-13)7-8-14-12(18)11-10(5-9-21-11)15-22(2,19)20/h1,5,9,15H,4,6-8H2,2H3,(H,14,18)
InChIKey
ROKJEUWLCYMUHF-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
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 10.34  LDD1727 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 5.17  LDD1727 
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2 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 6.02  LDD1727 
Mpv17-like protein 2 (MPV17L2) LDTP14952 6.36  LDD1727 
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1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Tetratricopeptide repeat protein 38 (TTC38) LDTP19372 14.42  LDD1727 
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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
 LDD1727 
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