Details of the Probe

General Information of Probe

Probe ID	LDPC0282
Probe Name	C013
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	316.365
	Lipid-water partition coefficient (xlogp)	0.8612
	Rotatable Bond Count (rotbonds)	7
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	7
Chemical Identifiers	Formula C15H20N6O2 Canonical SMILES [H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N2C([H])([H])C([H])([H])OC([H])(C([H])([H])n3nc([H])nc3[H])C2([H])[H])N=N1 InChI InChI=1S/C15H20N6O2/c1-2-3-5-15(18-19-15)6-4-14(22)20-7-8-23-13(9-20)10-21-12-16-11-17-21/h1,11-13H,3-10H2/t13-/m1/s1 InChIKey BWETYKRXWYTOGY-CYBMUJFWSA-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
dCTP pyrophosphatase 1 (DCTPP1)	LDTP12013	5.21	LDD1722
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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

LDD1722

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