Details of the Probe

General Information of Probe

Probe ID	LDPC0547
Probe Name	C321
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	358.32
	Lipid-water partition coefficient (xlogp)	2.20482
	Rotatable Bond Count (rotbonds)	10
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	6
Chemical Identifiers	Formula C15H17F3N4O3 Canonical SMILES [H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C(O[H])(c2nc([H])c(C([H])([H])[H])o2)C(F)(F)F)N=N1 InChI InChI=1S/C15H17F3N4O3/c1-3-4-6-13(21-22-13)7-5-11(23)20-9-14(24,15(16,17)18)12-19-8-10(2)25-12/h1,8,24H,4-7,9H2,2H3,(H,20,23)/t14-/m0/s1 InChIKey PAGVNKYBZAQWAL-AWEZNQCLSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

1 Transporter and channel Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Metaxin-1 (MTX1)	LDTP05900	6.82	LDD1987
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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

LDD1987

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