Details of the Probe

General Information of Probe

Probe ID
LDPC0506
Probe Name
C276
Synonyms
Z4223056737
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 301.39
Lipid-water partition coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H23N5O
IUPAC Name
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyanomethyl)piperidin-3-yl]methyl]propanamide
Canonical SMILES
C#CCCC1(N=N1)CCC(=O)NCC2CCCN(C2)CC#N
InChI
InChI=1S/C16H23N5O/c1-2-3-7-16(19-20-16)8-6-15(22)18-12-14-5-4-10-21(13-14)11-9-17/h1,14H,3-8,10-13H2,(H,18,22)
InChIKey
OHBLUBUCQIIFMV-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

2 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
7-dehydrocholesterol reductase (DHCR7) LDTP13131 6.96  LDD1946 
Prostaglandin reductase 3 (PTGR3) LDTP15422 13.18  LDD1946 
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2 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 11.96  LDD1946 
Solute carrier family 35 member F2 (SLC35F2) LDTP17641 6.41  LDD1946 
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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
 LDD1946 
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