Details of the Probe

General Information of Probe

Probe ID
LDPC0542
Probe Name
C316
Synonyms
Z4282860044
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 372.4
Lipid-water partition coefficient (xlogp) 0.5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H24N6O3
IUPAC Name
N-[[3-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
Canonical SMILES
C#CCCC1(N=N1)CCC(=O)NCC2=NC(=NO2)C3CN4CCCC4CO3
InChI
InChI=1S/C18H24N6O3/c1-2-3-7-18(22-23-18)8-6-15(25)19-10-16-20-17(21-27-16)14-11-24-9-4-5-13(24)12-26-14/h1,13-14H,3-12H2,(H,19,25)/t13-,14+/m0/s1
InChIKey
IXUMFXPBXWRQPF-UONOGXRCSA-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
Delta(24)-sterol reductase (DHCR24) LDTP06375 5.94  LDD1982 
N-terminal Xaa-Pro-Lys N-methyltransferase 1 (NTMT1) LDTP11273 9.00  LDD1982 
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1 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 5.82  LDD1982 
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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
 LDD1982 
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