Details of the Probe

General Information of Probe

Probe ID
LDPC0319
Probe Name
C062
Synonyms
Z4282860172
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 341.4
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
C17H19N5O3
IUPAC Name
5-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-azabicyclo[2.1.1]hexan-5-yl]-1,3-oxazole-4-carboxamide
Canonical SMILES
C#CCCC1(N=N1)CCC(=O)N2CC3CC2C3C4=C(N=CO4)C(=O)N
InChI
InChI=1S/C17H19N5O3/c1-2-3-5-17(20-21-17)6-4-12(23)22-8-10-7-11(22)13(10)15-14(16(18)24)19-9-25-15/h1,9-11,13H,3-8H2,(H2,18,24)
InChIKey
LWODQWITVVXFEX-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
7-methylguanosine phosphate-specific 5'-nucleotidase (NT5C3B) LDTP10032 4.92  LDD1759 
Dihydrofolate reductase (DHFR) LDTP01769 9.19  LDD1759 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 7.52  LDD1759 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 9.85  LDD1759 
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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 5.24  LDD1759 
Mitochondrial S-adenosylmethionine carrier protein (SLC25A26) LDTP07885 5.82  LDD1759 
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1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Neuferricin (CYB5D2) LDTP15623 6.59  LDD1759 
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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
 LDD1759 
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