Details of the Probe

General Information of Probe

Probe ID
LDPC0331
Probe Name
C078
Synonyms
Z3433408336
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 295.34
Lipid-water partition coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H17N5O
IUPAC Name
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methylpyrrolo[2,3-c]pyridine-7-carboxamide
Canonical SMILES
CN1C=CC2=C1C(=NC=C2)C(=O)NCCC3(N=N3)CCC#C
InChI
InChI=1S/C16H17N5O/c1-3-4-7-16(19-20-16)8-10-18-15(22)13-14-12(5-9-17-13)6-11-21(14)2/h1,5-6,9,11H,4,7-8,10H2,2H3,(H,18,22)
InChIKey
XBZLUYQWKBFNBC-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

16 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Bis(monoacylglycero)phosphate synthase CLN5 (CLN5) LDTP01241 5.13  LDD1771 
Bis(monoacylglycero)phosphate synthase CLN5 (CLN5) LDTP01241 5.13  LDD1771 
Heme oxygenase 2 (HMOX2) LDTP03540 10.85  LDD1771 
Heme oxygenase 2 (HMOX2) LDTP03540 10.85  LDD1771 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 9.45  LDD1771 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 9.45  LDD1771 
N-acetylglucosamine-6-sulfatase (GNS) LDTP02799 4.99  LDD1771 
N-acetylglucosamine-6-sulfatase (GNS) LDTP02799 4.99  LDD1771 
Probable serine carboxypeptidase CPVL (CPVL) LDTP15988 12.04  LDD1771 
Probable serine carboxypeptidase CPVL (CPVL) LDTP15988 12.04  LDD1771 
Prostaglandin reductase 2 (PTGR2) LDTP08979 5.21  LDD1771 
Prostaglandin reductase 2 (PTGR2) LDTP08979 5.21  LDD1771 
Putative phospholipase B-like 2 (PLBD2) LDTP09256 5.43  LDD1771 
Putative phospholipase B-like 2 (PLBD2) LDTP09256 5.43  LDD1771 
Retinoid-inducible serine carboxypeptidase (SCPEP1) LDTP16032 5.06  LDD1771 
Retinoid-inducible serine carboxypeptidase (SCPEP1) LDTP16032 5.06  LDD1771 
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⏷ Show the Full List of 16 Enzyme
4 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
ER lumen protein-retaining receptor 1 (KDELR1) LDTP03277 6.15  LDD1771 
ER lumen protein-retaining receptor 1 (KDELR1) LDTP03277 6.15  LDD1771 
Lysosome membrane protein 2 (SCARB2) LDTP06034 8.06  LDD1771 
Lysosome membrane protein 2 (SCARB2) LDTP06034 8.06  LDD1771 
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4 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mammalian ependymin-related protein 1 (EPDR1) LDTP13606 7.67  LDD1771 
Mammalian ependymin-related protein 1 (EPDR1) LDTP13606 7.67  LDD1771 
Protein misato homolog 1 (MSTO1) LDTP11239 6.28  LDD1771 
Protein misato homolog 1 (MSTO1) LDTP11239 6.28  LDD1771 
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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
 LDD1771 
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