Details of the Probe

General Information of Probe

Probe ID
LDPC0545
Probe Name
C319
Synonyms
Z3397334531
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 327.4
Lipid-water partition coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H21N5O2
IUPAC Name
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidin-1-yl]propan-1-one
Canonical SMILES
C#CCCC1(N=N1)CCC(=O)N2CC(C2)C3=NNC4=C3COCC4
InChI
InChI=1S/C17H21N5O2/c1-2-3-6-17(20-21-17)7-4-15(23)22-9-12(10-22)16-13-11-24-8-5-14(13)18-19-16/h1,12H,3-11H2,(H,18,19)
InChIKey
SEMZKIKVEBHLRT-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

14 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
7-methylguanosine phosphate-specific 5'-nucleotidase (NT5C3B) LDTP10032 6.41  LDD1985 
7-methylguanosine phosphate-specific 5'-nucleotidase (NT5C3B) LDTP10032 6.41  LDD1985 
DCN1-like protein 4 (DCUN1D4) LDTP09799 6.54  LDD1985 
DCN1-like protein 4 (DCUN1D4) LDTP09799 6.54  LDD1985 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 9.38  LDD1985 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 9.38  LDD1985 
Histone-lysine N-methyltransferase 2A (KMT2A) LDTP05396 5.13  LDD1985 
Histone-lysine N-methyltransferase 2A (KMT2A) LDTP05396 5.13  LDD1985 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 4.92  LDD1985 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 4.92  LDD1985 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 6.54  LDD1985 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 6.54  LDD1985 
Prostaglandin reductase 3 (PTGR3) LDTP15422 10.20  LDD1985 
Prostaglandin reductase 3 (PTGR3) LDTP15422 10.20  LDD1985 
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⏷ Show the Full List of 14 Enzyme
4 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Large ribosomal subunit protein mL64 (GADD45GIP1) LDTP09297 6.23  LDD1985 
Large ribosomal subunit protein mL64 (GADD45GIP1) LDTP09297 6.23  LDD1985 
Protein CutA (CUTA) LDTP01075 14.32  LDD1985 
Protein CutA (CUTA) LDTP01075 14.32  LDD1985 
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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
 LDD1985 
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