Details of the Probe

General Information of Probe

Probe ID
LDPC0460
Probe Name
C227
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 323.418
Lipid-water partition coefficient (xlogp) 1.3777
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H21N3O3S
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N2C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])([H])S(=O)(=O)C3([H])C2([H])[H])N=N1
InChI
InChI=1S/C15H21N3O3S/c1-2-3-7-15(16-17-15)8-6-14(19)18-10-12-5-4-9-22(20,21)13(12)11-18/h1,12-13H,3-11H2/t12-,13+/m0/s1
InChIKey
CEPJGKDCUAFIOK-QWHCGFSZSA-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
7-methylguanosine phosphate-specific 5'-nucleotidase (NT5C3B) LDTP10032 25.11  LDD1900 
7-methylguanosine phosphate-specific 5'-nucleotidase (NT5C3B) LDTP10032 25.11  LDD1900 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 19.43  LDD1900 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 19.43  LDD1900 
Exonuclease 1 (EXO1) LDTP13751 5.10  LDD1900 
Exonuclease 1 (EXO1) LDTP13751 5.10  LDD1900 
Glutathione S-transferase A4 (GSTA4) LDTP00575 16.56  LDD1900 
Glutathione S-transferase A4 (GSTA4) LDTP00575 16.56  LDD1900 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 8.00  LDD1900 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 8.00  LDD1900 
Lysine-specific histone demethylase 2 (KDM1B) LDTP09043 15.35  LDD1900 
Lysine-specific histone demethylase 2 (KDM1B) LDTP09043 15.35  LDD1900 
N-terminal Xaa-Pro-Lys N-methyltransferase 1 (NTMT1) LDTP11273 4.96  LDD1900 
N-terminal Xaa-Pro-Lys N-methyltransferase 1 (NTMT1) LDTP11273 4.96  LDD1900 
Prostaglandin reductase 3 (PTGR3) LDTP15422 18.00  LDD1900 
Prostaglandin reductase 3 (PTGR3) LDTP15422 18.00  LDD1900 
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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
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 10.93  LDD1900 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 10.93  LDD1900 
Transmembrane protein 160 (TMEM160) LDTP20002 5.98  LDD1900 
Transmembrane protein 160 (TMEM160) LDTP20002 5.98  LDD1900 
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6 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Neudesin (NENF) LDTP13630 7.73  LDD1900 
Neudesin (NENF) LDTP13630 7.73  LDD1900 
Neuferricin (CYB5D2) LDTP15623 6.68  LDD1900 
Neuferricin (CYB5D2) LDTP15623 6.68  LDD1900 
Phosphatidylethanolamine-binding protein 1 (PEBP1) LDTP03520 6.87  LDD1900 
Phosphatidylethanolamine-binding protein 1 (PEBP1) LDTP03520 6.87  LDD1900 
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⏷ Show the Full List of 6 Other

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
 LDD1900 
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