Details of the Probe

General Information of Probe

Probe ID
LDPC0426
Probe Name
C189
Synonyms
Z4282860157
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 366.4
Lipid-water partition coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H22N8O
IUPAC Name
3-(3-but-3-ynyldiazirin-3-yl)-1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
Canonical SMILES
CCC1=NC(=NN1)C2CN(CC3=C2NN=C3)C(=O)CCC4(N=N4)CCC#C
InChI
InChI=1S/C18H22N8O/c1-3-5-7-18(24-25-18)8-6-15(27)26-10-12-9-19-22-16(12)13(11-26)17-20-14(4-2)21-23-17/h1,9,13H,4-8,10-11H2,2H3,(H,19,22)(H,20,21,23)
InChIKey
DOSCEZUSVHENII-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
Dihydropteridine reductase (QDPR) LDTP02342 4.96  LDD1866 
Epoxide hydrolase 1 (EPHX1) LDTP02175 5.03  LDD1866 
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1 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Membrane-associated progesterone receptor component 2 (PGRMC2) LDTP00562 6.11  LDD1866 
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1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Endothelial differentiation-related factor 1 (EDF1) LDTP01067 5.62  LDD1866 
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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
 LDD1866 
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