Details of the Probe

General Information of Probe

Probe ID
LDPC0363
Probe Name
C116
Synonyms
Z4282860444
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 299.33
Lipid-water partition coefficient (xlogp) -0.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H17N5O2
IUPAC Name
6-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
Canonical SMILES
CC1=NC2=C(CN(C2)C(=O)CCC3(N=N3)CCC#C)C(=O)N1
InChI
InChI=1S/C15H17N5O2/c1-3-4-6-15(18-19-15)7-5-13(21)20-8-11-12(9-20)16-10(2)17-14(11)22/h1H,4-9H2,2H3,(H,16,17,22)
InChIKey
VPSWUQHOEZDDSU-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
Apoptosis-inducing factor 1, mitochondrial (AIFM1) LDTP01687 17.51  LDD1803 
Chitinase domain-containing protein 1 (CHID1) LDTP11336 5.43  LDD1803 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 8.40  LDD1803 
Exonuclease 1 (EXO1) LDTP13751 8.69  LDD1803 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 7.84  LDD1803 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 14.22  LDD1803 
Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (ACADM) LDTP02565 14.42  LDD1803 
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⏷ Show the Full List of 7 Enzyme
1 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 6.36  LDD1803 
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1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Protein CutA (CUTA) LDTP01075 9.51  LDD1803 
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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
 LDD1803 
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