Details of the Probe

General Information of Probe

Probe ID	LDPC0392
Probe Name	C151
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	292.364
	Lipid-water partition coefficient (xlogp)	1.6484
	Rotatable Bond Count (rotbonds)	9
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	6
Chemical Identifiers	Formula C13H16N4O2S 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([H])(O[H])c2sc([H])nc2[H])N=N1 InChI InChI=1S/C13H16N4O2S/c1-2-3-5-13(16-17-13)6-4-12(19)15-7-10(18)11-8-14-9-20-11/h1,8-10,18H,3-7H2,(H,15,19)/t10-/m1/s1 InChIKey SIQUSPVBBQMGEG-SNVBAGLBSA-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
Metal transporter CNNM3 (CNNM3)	LDTP09144	20.68	LDD1832
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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

LDD1832

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