Details of the Probe

General Information of Probe

Probe ID
LDPC0397
Probe Name
C157
Synonyms
Z4282859905
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 350.37
Lipid-water partition coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C16H20F2N6O
IUPAC Name
3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]propanamide
Canonical SMILES
C#CCCC1(N=N1)CCC(=O)NCC2CCC3=NN=C(N3C2)C(F)F
InChI
InChI=1S/C16H20F2N6O/c1-2-3-7-16(22-23-16)8-6-13(25)19-9-11-4-5-12-20-21-15(14(17)18)24(12)10-11/h1,11,14H,3-10H2,(H,19,25)
InChIKey
CRSVOLFBDPABCU-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

6 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 5.54  LDD1837 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 5.54  LDD1837 
Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (ACADM) LDTP02565 27.86  LDD1837 
Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (ACADM) LDTP02565 27.86  LDD1837 
Prostaglandin reductase 3 (PTGR3) LDTP15422 26.17  LDD1837 
Prostaglandin reductase 3 (PTGR3) LDTP15422 26.17  LDD1837 
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⏷ Show the Full List of 6 Enzyme
4 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mpv17-like protein 2 (MPV17L2) LDTP14952 5.82  LDD1837 
Mpv17-like protein 2 (MPV17L2) LDTP14952 5.82  LDD1837 
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 5.31  LDD1837 
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 5.31  LDD1837 
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4 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Large ribosomal subunit protein mL55 (MRPL55) LDTP15269 9.13  LDD1837 
Large ribosomal subunit protein mL55 (MRPL55) LDTP15269 9.13  LDD1837 
Neuferricin (CYB5D2) LDTP15623 7.21  LDD1837 
Neuferricin (CYB5D2) LDTP15623 7.21  LDD1837 
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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
 LDD1837 
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