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

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

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