Details of the Probe

General Information of Probe

Probe ID
LDPC0388
Probe Name
C146
Synonyms
Z4286347556
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 325.39
Lipid-water partition coefficient (xlogp) -0.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C14H19N3O4S
IUPAC Name
1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
Canonical SMILES
C#CCCC1(N=N1)CCC(=O)N2CCOC3C2CS(=O)(=O)C3
InChI
InChI=1S/C14H19N3O4S/c1-2-3-5-14(15-16-14)6-4-13(18)17-7-8-21-12-10-22(19,20)9-11(12)17/h1,11-12H,3-10H2/t11-,12+/m0/s1
InChIKey
GQQWKFWYHQGAME-NWDGAFQWSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

7 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
7-methylguanosine phosphate-specific 5'-nucleotidase (NT5C3B) LDTP10032 44.32  LDD1828 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 13.00  LDD1828 
Histone-lysine N-methyltransferase SMYD3 (SMYD3) LDTP12020 6.92  LDD1828 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 7.36  LDD1828 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 11.47  LDD1828 
N-lysine methyltransferase SMYD2 (SMYD2) LDTP12509 5.70  LDD1828 
Peptidyl-prolyl cis-trans isomerase FKBP1A (FKBP1A) LDTP05029 5.31  LDD1828 
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⏷ Show the Full List of 7 Enzyme
2 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Major facilitator superfamily domain-containing protein 3 (MFSD3) LDTP18153 5.13  LDD1828 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 5.10  LDD1828 
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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
 LDD1828 
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