Details of the Probe

General Information of Probe

Probe ID
LDPC0356
Probe Name
C109
Synonyms
Z4282859928
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 326.35
Lipid-water partition coefficient (xlogp) 0.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H18N6O2
IUPAC Name
3-(3-but-3-ynyldiazirin-3-yl)-N-[(5-methyl-4-oxopyrazolo[1,5-a]pyrazin-3-yl)methyl]propanamide
Canonical SMILES
CN1C=CN2C(=C(C=N2)CNC(=O)CCC3(N=N3)CCC#C)C1=O
InChI
InChI=1S/C16H18N6O2/c1-3-4-6-16(19-20-16)7-5-13(23)17-10-12-11-18-22-9-8-21(2)15(24)14(12)22/h1,8-9,11H,4-7,10H2,2H3,(H,17,23)
InChIKey
MXNQLIGCAMAUGI-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

2 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (ACADM) LDTP02565 17.27  LDD1796 
Prostaglandin reductase 3 (PTGR3) LDTP15422 17.88  LDD1796 
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1 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mpv17-like protein 2 (MPV17L2) LDTP14952 6.41  LDD1796 
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1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Neuferricin (CYB5D2) LDTP15623 9.38  LDD1796 
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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
 LDD1796 
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