Details of the Probe

General Information of Probe

Probe ID
LDPC0336
Probe Name
C084
Synonyms
Z4286591571
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 403.5
Lipid-water partition coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C18H21N5O4S
IUPAC Name
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
Canonical SMILES
C#CCCC1(N=N1)CCNC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCNC(=O)C3
InChI
InChI=1S/C18H21N5O4S/c1-2-3-7-18(21-22-18)8-9-20-17(25)14-5-4-6-15(12-14)28(26,27)23-11-10-19-16(24)13-23/h1,4-6,12H,3,7-11,13H2,(H,19,24)(H,20,25)
InChIKey
UDBZDDCSGFEQEG-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

4 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
7-methylguanosine phosphate-specific 5'-nucleotidase (NT5C3B) LDTP10032 7.26  LDD1776 
Adenosine deaminase (ADA) LDTP01803 7.06  LDD1776 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 7.31  LDD1776 
Prostaglandin reductase 3 (PTGR3) LDTP15422 7.89  LDD1776 
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1 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mitochondrial S-adenosylmethionine carrier protein (SLC25A26) LDTP07885 6.87  LDD1776 
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1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Clustered mitochondria protein homolog (CLUH) LDTP14486 5.86  LDD1776 
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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
 LDD1776 
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