Details of the Probe

General Information of Probe

Probe ID
LDPC0586
Probe Name
C365
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 396.451
Lipid-water partition coefficient (xlogp) 1.8294
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H24N6O3
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N2C([H])([H])C([H])(N3C(=O)C([H])([H])C([H])(c4nc(C5([H])C([H])([H])C5([H])[H])no4)C3([H])[H])C2([H])[H])N=N1
InChI
InChI=1S/C20H24N6O3/c1-2-3-7-20(23-24-20)8-6-16(27)25-11-15(12-25)26-10-14(9-17(26)28)19-21-18(22-29-19)13-4-5-13/h1,13-15H,3-12H2/t14-/m0/s1
InChIKey
HDGSFPRQZGEOHS-AWEZNQCLSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

5 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 26.17  LDD2026 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 6.59  LDD2026 
Lipid droplet-associated hydrolase (LDAH) LDTP16007 6.28  LDD2026 
Nicotinamide phosphoribosyltransferase (NAMPT) LDTP04051 4.96  LDD2026 
Prostaglandin reductase 3 (PTGR3) LDTP15422 14.42  LDD2026 
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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
 LDD2026 
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