Details of the Probe

General Information of Probe

Probe ID	LDPC0375
Probe Name	C133
Synonyms	Z4286591735
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	342.42
	Lipid-water partition coefficient (xlogp)	0.6
	Rotatable Bond Count (rotbonds)	8
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	7
Chemical Identifiers	Formula C14H22N4O4S IUPAC Name N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(methoxymethyl)-1,1-dioxothiazinane-6-carboxamide Canonical SMILES COCC1(CCCNS1(=O)=O)C(=O)NCCC2(N=N2)CCC#C InChI InChI=1S/C14H22N4O4S/c1-3-4-7-14(17-18-14)8-10-15-12(19)13(11-22-2)6-5-9-16-23(13,20)21/h1,16H,4-11H2,2H3,(H,15,19) InChIKey WOZSYMYAZRCMQA-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

3 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
FAD-dependent oxidoreductase domain-containing protein 1 (FOXRED1)	LDTP10188	11.16	LDD1815
Glyoxalase domain-containing protein 4 (GLOD4)	LDTP16040	7.16	LDD1815
Peptidyl-prolyl cis-trans isomerase FKBP2 (FKBP2)	LDTP03374	7.94	LDD1815
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1 Transporter and channel Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Metaxin-1 (MTX1)	LDTP05900	10.13	LDD1815
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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

LDD1815

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