Details of the Probe

General Information of Probe

Probe ID
LDPC0302
Probe Name
C042
Synonyms
Z4282860538
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 384.5
Lipid-water partition coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H28N4O3
IUPAC Name
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-2-azaspiro[4.4]nonane-1,3-dione
Canonical SMILES
C#CCCC1(N=N1)CCC(=O)N2CCCC(C2)N3C(=O)CC4(C3=O)CCCC4
InChI
InChI=1S/C21H28N4O3/c1-2-3-11-21(22-23-21)12-8-17(26)24-13-6-7-16(15-24)25-18(27)14-20(19(25)28)9-4-5-10-20/h1,16H,3-15H2
InChIKey
DLBVPRSISMGBCO-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

14 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 9.78  LDD1742 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 9.78  LDD1742 
Epoxide hydrolase 1 (EPHX1) LDTP02175 5.46  LDD1742 
Epoxide hydrolase 1 (EPHX1) LDTP02175 5.46  LDD1742 
Heme oxygenase 1 (HMOX1) LDTP02359 6.77  LDD1742 
Heme oxygenase 1 (HMOX1) LDTP02359 6.77  LDD1742 
Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial (HADH) LDTP06645 6.02  LDD1742 
Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial (HADH) LDTP06645 6.02  LDD1742 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 5.31  LDD1742 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 5.31  LDD1742 
Proteasome subunit beta type-2 (PSMB2) LDTP04285 7.26  LDD1742 
Proteasome subunit beta type-2 (PSMB2) LDTP04285 7.26  LDD1742 
Retinoid-inducible serine carboxypeptidase (SCPEP1) LDTP16032 4.92  LDD1742 
Retinoid-inducible serine carboxypeptidase (SCPEP1) LDTP16032 4.92  LDD1742 
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⏷ Show the Full List of 14 Enzyme
2 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Scavenger receptor class B member 1 (SCARB1) LDTP09547 4.92  LDD1742 
Scavenger receptor class B member 1 (SCARB1) LDTP09547 4.92  LDD1742 
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4 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mitochondrial import receptor subunit TOM22 homolog (TOMM22) LDTP12565 6.73  LDD1742 
Mitochondrial import receptor subunit TOM22 homolog (TOMM22) LDTP12565 6.73  LDD1742 
Protein unc-119 homolog B (UNC119B) LDTP00105 5.10  LDD1742 
Protein unc-119 homolog B (UNC119B) LDTP00105 5.10  LDD1742 
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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
 LDD1742 
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