Details of the Probe

General Information of Probe

Probe ID	LDPC0408
Probe Name	C168
Probe Type	PAL-AfBPP Probe
Structure
Structure	2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	317.349
	Lipid-water partition coefficient (xlogp)	1.0278
	Rotatable Bond Count (rotbonds)	8
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	6
Chemical Identifiers	Formula C15H19N5O3 Canonical SMILES [H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])C2([H])C([H])([H])OC([H])([H])C2([H])Oc2c([H])nn([H])c2[H])N=N1 InChI InChI=1S/C15H19N5O3/c1-2-3-5-15(19-20-15)6-4-14(21)18-12-9-22-10-13(12)23-11-7-16-17-8-11/h1,7-8,12-13H,3-6,9-10H2,(H,16,17)(H,18,21)/t12-,13+/m1/s1 InChIKey LKKKCXBSUCPDER-OLZOCXBDSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

1 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Dihydrofolate reductase (DHFR)	LDTP01769	9.19	LDD1848
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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

LDD1848

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