Details of the Probe

General Information of Probe

Probe ID
LDPC0558
Probe Name
C335
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 350.4
Lipid-water partition coefficient (xlogp) 0.8639
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H18N4O4S
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])N([H])C(=O)c2c([H])c(S(=O)(=O)C([H])([H])C([H])([H])[H])c([H])n([H])c2=O)N=N1
InChI
InChI=1S/C15H18N4O4S/c1-3-5-6-15(18-19-15)7-8-16-13(20)12-9-11(10-17-14(12)21)24(22,23)4-2/h1,9-10H,4-8H2,2H3,(H,16,20)(H,17,21)
InChIKey
QXWVCOBXJKNZEK-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

9 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
7-methylguanosine phosphate-specific 5'-nucleotidase (NT5C3B) LDTP10032 8.46  LDD1998 
Branched-chain-amino-acid aminotransferase, mitochondrial (BCAT2) LDTP00624 9.00  LDD1998 
Glutathione S-transferase omega-1 (GSTO1) LDTP05128 14.22  LDD1998 
Lysophosphatidic acid phosphatase type 6 (ACP6) LDTP12363 7.84  LDD1998 
Palmitoyl-protein thioesterase ABHD10, mitochondrial (ABHD10) LDTP12628 10.27  LDD1998 
Prostaglandin reductase 1 (PTGR1) LDTP06227 13.36  LDD1998 
Prostaglandin reductase 3 (PTGR3) LDTP15422 8.06  LDD1998 
Protein O-GlcNAcase (OGA) LDTP00988 6.06  LDD1998 
Protein-S-isoprenylcysteine O-methyltransferase (ICMT) LDTP01039 7.73  LDD1998 
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⏷ Show the Full List of 9 Enzyme
3 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 4.99  LDD1998 
Mpv17-like protein 2 (MPV17L2) LDTP14952 6.73  LDD1998 
Peroxisomal membrane protein 2 (PXMP2) LDTP16069 17.27  LDD1998 
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2 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Brain-specific angiogenesis inhibitor 1-associated protein 2 (BAIAP2) LDTP13755 14.52  LDD1998 
Neuferricin (CYB5D2) LDTP15623 6.11  LDD1998 
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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
 LDD1998 
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