Details of the Probe

General Information of Probe

Probe ID
LDPC0509
Probe Name
C279
Synonyms
Z4282860467
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 371.4
Lipid-water partition coefficient (xlogp) 0.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H25N5O3
IUPAC Name
3-(3-but-3-ynyldiazirin-3-yl)-1-(7-hydroxy-2-methylspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-yl)propan-1-one
Canonical SMILES
CN1C=C2C(=N1)C(CC3(O2)CCN(CC3)C(=O)CCC4(N=N4)CCC#C)O
InChI
InChI=1S/C19H25N5O3/c1-3-4-6-19(21-22-19)7-5-16(26)24-10-8-18(9-11-24)12-14(25)17-15(27-18)13-23(2)20-17/h1,13-14,25H,4-12H2,2H3
InChIKey
BRHBRZLHYAPZQU-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 41.93  LDD1949 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 41.93  LDD1949 
Epoxide hydrolase 1 (EPHX1) LDTP02175 6.50  LDD1949 
Epoxide hydrolase 1 (EPHX1) LDTP02175 6.50  LDD1949 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 14.42  LDD1949 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 14.42  LDD1949 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 19.97  LDD1949 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 19.97  LDD1949 
Prostaglandin reductase 3 (PTGR3) LDTP15422 79.34  LDD1949 
Prostaglandin reductase 3 (PTGR3) LDTP15422 79.34  LDD1949 
Sulfotransferase 2A1 (SULT2A1) LDTP05493 5.82  LDD1949 
Sulfotransferase 2A1 (SULT2A1) LDTP05493 5.82  LDD1949 
Thioredoxin domain-containing protein 16 (TXNDC16) LDTP13058 6.68  LDD1949 
Thioredoxin domain-containing protein 16 (TXNDC16) LDTP13058 6.68  LDD1949 
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⏷ Show the Full List of 14 Enzyme
6 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Annexin A1 (ANXA1) LDTP02010 6.15  LDD1949 
Annexin A1 (ANXA1) LDTP02010 6.15  LDD1949 
Importin subunit alpha-5 (KPNA1) LDTP04502 7.46  LDD1949 
Importin subunit alpha-5 (KPNA1) LDTP04502 7.46  LDD1949 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 6.63  LDD1949 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 6.63  LDD1949 
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⏷ Show the Full List of 6 Transporter and channel
8 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Neuferricin (CYB5D2) LDTP15623 16.45  LDD1949 
Neuferricin (CYB5D2) LDTP15623 16.45  LDD1949 
Protein CutA (CUTA) LDTP01075 7.11  LDD1949 
Protein CutA (CUTA) LDTP01075 7.11  LDD1949 
Protein unc-119 homolog B (UNC119B) LDTP00105 13.45  LDD1949 
Protein unc-119 homolog B (UNC119B) LDTP00105 13.45  LDD1949 
Trophoblast glycoprotein (TPBG) LDTP05960 18.13  LDD1949 
Trophoblast glycoprotein (TPBG) LDTP05960 18.13  LDD1949 
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⏷ Show the Full List of 8 Other

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
 LDD1949 
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