Details of the Probe

General Information of Probe

Probe ID	LDPC0627
Probe Name	C411
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	289.339
	Lipid-water partition coefficient (xlogp)	0.8473
	Rotatable Bond Count (rotbonds)	10
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	6
Chemical Identifiers	Formula C14H19N5O2 Canonical SMILES [H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])c2c([H])nn(C([H])([H])C([H])([H])O[H])c2[H])N=N1 InChI InChI=1S/C14H19N5O2/c1-2-3-5-14(17-18-14)6-4-13(21)15-9-12-10-16-19(11-12)7-8-20/h1,10-11,20H,3-9H2,(H,15,21) InChIKey YPTMXNHSTZCSLM-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

2 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
7-methylguanosine phosphate-specific 5'-nucleotidase (NT5C3B)	LDTP10032	19.84	LDD2067
dCTP pyrophosphatase 1 (DCTPP1)	LDTP12013	12.13	LDD2067
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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

LDD2067

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