Details of the Probe

General Information of Probe

Probe ID	LDPC0536
Probe Name	C309
Synonyms	Z4286347439
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	347.4
	Lipid-water partition coefficient (xlogp)	0.1
	Rotatable Bond Count (rotbonds)	8
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	5
Chemical Identifiers	Formula C17H25N5O3 IUPAC Name (3aS,7aR)-5-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one Canonical SMILES COCCN1C2CCN(CC2NC1=O)C(=O)CCC3(N=N3)CCC#C InChI InChI=1S/C17H25N5O3/c1-3-4-7-17(19-20-17)8-5-15(23)21-9-6-14-13(12-21)18-16(24)22(14)10-11-25-2/h1,13-14H,4-12H2,2H3,(H,18,24)/t13-,14+/m0/s1 InChIKey HMQUEDXEHVGKGO-UONOGXRCSA-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	5.39	LDD1976
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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

LDD1976

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