Details of the Probe

General Information of Probe

Probe ID	LDPC0521
Probe Name	C291
Probe Type	PAL-AfBPP Probe
Structure
Structure	2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	313.379
	Lipid-water partition coefficient (xlogp)	0.0079
	Rotatable Bond Count (rotbonds)	9
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	6
Chemical Identifiers	Formula C13H19N3O4S Canonical SMILES [H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])C2(C([H])([H])C([H])([H])O[H])C([H])([H])S(=O)(=O)C2([H])[H])N=N1 InChI InChI=1S/C13H19N3O4S/c1-2-3-5-13(15-16-13)6-4-11(18)14-12(7-8-17)9-21(19,20)10-12/h1,17H,3-10H2,(H,14,18) InChIKey MRHOGMPHRFGMNR-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

1 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
p53 and DNA damage-regulated protein 1 (PDRG1)	LDTP16099	4.92	LDD1961
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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

LDD1961

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