Details of the Probe

General Information of Probe

Probe ID	LDPC0367
Probe Name	C121
Probe Type	PAL-AfBPP Probe
Structure
Structure	2D MOL
Ro5 Violations (Lipinski): 1	Molecular Weight (mw)	387.875
	Lipid-water partition coefficient (xlogp)	3.40382
	Rotatable Bond Count (rotbonds)	11
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	7
Chemical Identifiers	Formula C18H22ClN7O Canonical SMILES [H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])c2nn(C([H])([H])c3c(C([H])([H])[H])nn(C([H])([H])C([H])([H])[H])c3[H])c([H])c2Cl)N=N1 InChI InChI=1S/C18H22ClN7O/c1-4-6-8-18(23-24-18)9-7-16(27)20-17-15(19)12-26(22-17)11-14-10-25(5-2)21-13(14)3/h1,10,12H,5-9,11H2,2-3H3,(H,20,22,27) InChIKey GXTDBWZLEJWTIU-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
Heme oxygenase 2 (HMOX2)	LDTP03540	6.11	LDD1807
Prostaglandin reductase 2 (PTGR2)	LDTP08979	5.21	LDD1807
Squalene synthase (FDFT1)	LDTP03842	4.96	LDD1807
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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

LDD1807

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