Details of the Probe

General Information of Probe

Probe ID
LDPC0335
Probe Name
C083
Synonyms
Z4286591589
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 404.5
Lipid-water partition coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H20N4O2S
IUPAC Name
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetamide
Canonical SMILES
C#CCCC1(N=N1)CCNC(=O)C(C2=CC=CC=C2)N3C(=O)C4=CC=CC=C4S3
InChI
InChI=1S/C22H20N4O2S/c1-2-3-13-22(24-25-22)14-15-23-20(27)19(16-9-5-4-6-10-16)26-21(28)17-11-7-8-12-18(17)29-26/h1,4-12,19H,3,13-15H2,(H,23,27)
InChIKey
CPSDVKFZOUJZTD-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

8 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
7-methylguanosine phosphate-specific 5'-nucleotidase (NT5C3B) LDTP10032 8.00  LDD1775 
Epoxide hydrolase 1 (EPHX1) LDTP02175 5.66  LDD1775 
Heme oxygenase 2 (HMOX2) LDTP03540 5.10  LDD1775 
Lipid droplet-associated hydrolase (LDAH) LDTP16007 9.99  LDD1775 
Lysophosphatidic acid phosphatase type 6 (ACP6) LDTP12363 5.70  LDD1775 
Peptidyl-prolyl cis-trans isomerase FKBP7 (FKBP7) LDTP14218 10.13  LDD1775 
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha (FNTA) LDTP04246 8.63  LDD1775 
Saccharopine dehydrogenase-like oxidoreductase (SCCPDH) LDTP15484 6.63  LDD1775 
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⏷ Show the Full List of 8 Enzyme
7 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
ATP synthase subunit a (MT-ATP6) LDTP01804 7.94  LDD1775 
B-cell receptor-associated protein 29 (BCAP29) LDTP16201 7.78  LDD1775 
ER lumen protein-retaining receptor 1 (KDELR1) LDTP03277 7.84  LDD1775 
Metaxin-3 (MTX3) LDTP14970 9.92  LDD1775 
Mitochondrial import inner membrane translocase subunit Tim17-A (TIMM17A) LDTP10913 7.16  LDD1775 
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 5.78  LDD1775 
Transmembrane protein 199 (TMEM199) LDTP08881 5.06  LDD1775 
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⏷ Show the Full List of 7 Transporter and channel
5 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Brain-specific angiogenesis inhibitor 1-associated protein 2 (BAIAP2) LDTP13755 8.17  LDD1775 
ER lumen protein-retaining receptor 2 (KDELR2) LDTP03678 6.41  LDD1775 
Mediator of RNA polymerase II transcription subunit 25 (MED25) LDTP07906 5.24  LDD1775 
NLR family member X1 (NLRX1) LDTP08248 5.35  LDD1775 
Rap guanine nucleotide exchange factor 2 (RAPGEF2) LDTP14058 6.41  LDD1775 
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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
 LDD1775 
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