Details of the Probe

General Information of Probe

Probe ID	LDPC0291
Probe Name	C025
Probe Type	PAL-AfBPP Probe
Structure
Structure	2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	319.434
	Lipid-water partition coefficient (xlogp)	2.8075
	Rotatable Bond Count (rotbonds)	7
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	6
Chemical Identifiers	Formula C15H21N5OS Canonical SMILES [H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])c2nnc(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])s2)N=N1 InChI InChI=1S/C15H21N5OS/c1-5-6-8-15(19-20-15)9-7-11(21)16-10-12-17-18-13(22-12)14(2,3)4/h1H,6-10H2,2-4H3,(H,16,21) InChIKey YPFXIZVIZYNJPL-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
Lipid droplet-associated hydrolase (LDAH)	LDTP16007	9.13	LDD1731
Palmitoyl-protein thioesterase ABHD10, mitochondrial (ABHD10)	LDTP12628	13.55	LDD1731
Prenylcysteine oxidase 1 (PCYOX1)	LDTP13282	5.62	LDD1731
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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

LDD1731

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