Details of the Probe

General Information of Probe

Probe ID
LDPC0427
Probe Name
C190
Synonyms
Z4286591700
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 302.37
Lipid-water partition coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H22N4O2
IUPAC Name
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-1,3,3a,4,5,6,7,7a-octahydroindole-6-carboxamide
Canonical SMILES
C#CCCC1(N=N1)CCNC(=O)C2CCC3CC(=O)NC3C2
InChI
InChI=1S/C16H22N4O2/c1-2-3-6-16(19-20-16)7-8-17-15(22)12-5-4-11-10-14(21)18-13(11)9-12/h1,11-13H,3-10H2,(H,17,22)(H,18,21)
InChIKey
NHFUTIIVTNUFJJ-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

3 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Acetyl-CoA acetyltransferase, cytosolic (ACAT2) LDTP11321 5.39  LDD1867 
Carboxymethylenebutenolidase homolog (CMBL) LDTP10215 6.63  LDD1867 
Dihydropteridine reductase (QDPR) LDTP02342 5.94  LDD1867 
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2 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mitochondrial S-adenosylmethionine carrier protein (SLC25A26) LDTP07885 4.96  LDD1867 
Protein ERGIC-53 (LMAN1) LDTP04237 6.54  LDD1867 
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2 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Large ribosomal subunit protein eL43 (RPL37A) LDTP04926 5.66  LDD1867 
UPF0488 protein C8orf33 (C8orf33) LDTP12025 7.89  LDD1867 
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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
 LDD1867 
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