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

3 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 5.54  LDD1837 
Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (ACADM) LDTP02565 27.86  LDD1837 
Prostaglandin reductase 3 (PTGR3) LDTP15422 26.17  LDD1837 
------------------------------------------------------------------------------------
2 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 
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 5.31  LDD1837 
------------------------------------------------------------------------------------
2 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Large ribosomal subunit protein mL55 (MRPL55) LDTP15269 9.13  LDD1837 
Neuferricin (CYB5D2) LDTP15623 7.21  LDD1837 
------------------------------------------------------------------------------------

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