Details of the Probe

General Information of Probe

Probe ID	LDPC0620
Probe Name	C402
Synonyms	Z4225944054
Probe Type	PAL-AfBPP Probe
Structure
Structure	2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	288.32
	Lipid-water partition coefficient (xlogp)	2
	Rotatable Bond Count (rotbonds)	7
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	5
Chemical Identifiers	Formula C15H17FN4O IUPAC Name N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-fluoropyridin-2-yl)propanamide Canonical SMILES CC(C1=C(C=CC=N1)F)C(=O)NCCC2(N=N2)CCC#C InChI InChI=1S/C15H17FN4O/c1-3-4-7-15(19-20-15)8-10-18-14(21)11(2)13-12(16)6-5-9-17-13/h1,5-6,9,11H,4,7-8,10H2,2H3,(H,18,21) InChIKey JQEYIXWBZQCFMK-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

2 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Methylmalonate-semialdehyde/malonate-semialdehyde dehydrogenase [acylating], mitochondrial (ALDH6A1)	LDTP05346	5.28	LDD2060
S-methyl-5'-thioadenosine phosphorylase (MTAP)	LDTP05758	5.82	LDD2060
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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

LDD2060

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