Details of the Probe

General Information of Probe

Probe ID	LDPC0525
Probe Name	C295
Synonyms	Z4282860197
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	343.4
	Lipid-water partition coefficient (xlogp)	1.4
	Rotatable Bond Count (rotbonds)	6
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	4
Chemical Identifiers	Formula C18H22N3O2P IUPAC Name 3-(3-but-3-ynyldiazirin-3-yl)-1-(4-oxo-4-phenyl-1,4lambda5-azaphosphinan-1-yl)propan-1-one Canonical SMILES C#CCCC1(N=N1)CCC(=O)N2CCP(=O)(CC2)C3=CC=CC=C3 InChI InChI=1S/C18H22N3O2P/c1-2-3-10-18(19-20-18)11-9-17(22)21-12-14-24(23,15-13-21)16-7-5-4-6-8-16/h1,4-8H,3,9-15H2 InChIKey QRKVPFMJSNYQAH-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

3 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
dCTP pyrophosphatase 1 (DCTPP1)	LDTP12013	14.62	LDD1965
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2)	LDTP04211	7.73	LDD1965
Lipid droplet-associated hydrolase (LDAH)	LDTP16007	5.28	LDD1965
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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

LDD1965

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