Details of the Probe

General Information of Probe

Probe ID
LDPC0647
Probe Name
C432
Synonyms
Z4286591505
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 343.4
Lipid-water partition coefficient (xlogp) 0.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H21N5O3
IUPAC Name
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-4-carboxamide
Canonical SMILES
C#CCCC1(N=N1)CCNC(=O)C2=CC(=O)NC(=N2)C3CCOCC3
InChI
InChI=1S/C17H21N5O3/c1-2-3-6-17(21-22-17)7-8-18-16(24)13-11-14(23)20-15(19-13)12-4-9-25-10-5-12/h1,11-12H,3-10H2,(H,18,24)(H,19,20,23)
InChIKey
MWWCKRGRBPPALC-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

18 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Aldehyde dehydrogenase X, mitochondrial (ALDH1B1) LDTP03560 6.54  LDD2087 
Apoptosis-inducing factor 1, mitochondrial (AIFM1) LDTP01687 6.96  LDD2087 
ATP-dependent translocase ABCB1 (ABCB1) LDTP02254 8.06  LDD2087 
Cartilage-associated protein (CRTAP) LDTP01300 9.51  LDD2087 
Cyclin-dependent kinase 1 (CDK1) LDTP02149 5.54  LDD2087 
Cyclin-dependent kinase 2 (CDK2) LDTP03299 5.46  LDD2087 
Endoplasmic reticulum protein SC65 (P3H4) LDTP09874 9.92  LDD2087 
Epoxide hydrolase 1 (EPHX1) LDTP02175 15.89  LDD2087 
Exonuclease 1 (EXO1) LDTP13751 5.82  LDD2087 
Glycogen synthase kinase-3 alpha (GSK3A) LDTP04318 8.22  LDD2087 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 6.06  LDD2087 
Peroxisomal acyl-coenzyme A oxidase 3 (ACOX3) LDTP00589 4.99  LDD2087 
Prenylcysteine oxidase 1 (PCYOX1) LDTP13282 5.10  LDD2087 
Prostaglandin reductase 2 (PTGR2) LDTP08979 5.70  LDD2087 
Prostaglandin reductase 3 (PTGR3) LDTP15422 5.58  LDD2087 
Retinal dehydrogenase 2 (ALDH1A2) LDTP01419 8.94  LDD2087 
S-methyl-5'-thioadenosine phosphorylase (MTAP) LDTP05758 8.57  LDD2087 
Saccharopine dehydrogenase-like oxidoreductase (SCCPDH) LDTP15484 6.92  LDD2087 
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⏷ Show the Full List of 18 Enzyme
10 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
MFS-type transporter SLC18B1 (SLC18B1) LDTP07462 21.11  LDD2087 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 7.73  LDD2087 
Mitochondrial import inner membrane translocase subunit Tim17-A (TIMM17A) LDTP10913 11.55  LDD2087 
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 5.10  LDD2087 
Mpv17-like protein 2 (MPV17L2) LDTP14952 8.63  LDD2087 
Peroxisomal membrane protein 2 (PXMP2) LDTP16069 8.94  LDD2087 
Reduced folate transporter (SLC19A1) LDTP03952 5.66  LDD2087 
Scavenger receptor class B member 1 (SCARB1) LDTP09547 5.39  LDD2087 
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 6.19  LDD2087 
Solute carrier family 35 member F2 (SLC35F2) LDTP17641 6.06  LDD2087 
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⏷ Show the Full List of 10 Transporter and channel
4 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Clustered mitochondria protein homolog (CLUH) LDTP14486 4.96  LDD2087 
ER lumen protein-retaining receptor 2 (KDELR2) LDTP03678 6.36  LDD2087 
Neuferricin (CYB5D2) LDTP15623 15.56  LDD2087 
Protein CutA (CUTA) LDTP01075 32.22  LDD2087 
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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
 LDD2087 
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