Details of the Probe

General Information of Probe

Probe ID
LDPC0554
Probe Name
C331
Synonyms
Z4282860534
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 347.4
Lipid-water partition coefficient (xlogp) -0.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H25N5O3
IUPAC Name
3-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]oxolane-3-carboxamide
Canonical SMILES
C#CCCC1(N=N1)CCC(=O)N2CCN(CC2)C3(CCOC3)C(=O)N
InChI
InChI=1S/C17H25N5O3/c1-2-3-5-17(19-20-17)6-4-14(23)21-8-10-22(11-9-21)16(15(18)24)7-12-25-13-16/h1H,3-13H2,(H2,18,24)
InChIKey
UEIJUIVOQWOITM-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

4 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Bifunctional epoxide hydrolase 2 (EPHX2) LDTP03692 6.59  LDD1994 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 25.11  LDD1994 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 5.54  LDD1994 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 7.06  LDD1994 
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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 6.15  LDD1994 
Solute carrier family 35 member F1 (SLC35F1) LDTP15000 4.96  LDD1994 
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1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Neuferricin (CYB5D2) LDTP15623 12.04  LDD1994 
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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
 LDD1994 
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