Details of the Probe

General Information of Probe

Probe ID	LDPC0498
Probe Name	C268
Synonyms	Z4286347518
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	334.4
	Lipid-water partition coefficient (xlogp)	-0.4
	Rotatable Bond Count (rotbonds)	5
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	6
Chemical Identifiers	Formula C15H18N4O3S IUPAC Name (3aR,6aR)-5-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carbonitrile Canonical SMILES C#CCCC1(N=N1)CCC(=O)N2CC3CS(=O)(=O)CC3(C2)C#N InChI InChI=1S/C15H18N4O3S/c1-2-3-5-15(17-18-15)6-4-13(20)19-7-12-8-23(21,22)11-14(12,9-16)10-19/h1,12H,3-8,10-11H2/t12-,14-/m1/s1 InChIKey SUASILONLXKTLF-TZMCWYRMSA-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	6.82	LDD1938
Histone-lysine N-methyltransferase SMYD3 (SMYD3)	LDTP12020	5.50	LDD1938
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2)	LDTP04211	5.78	LDD1938
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2 Transporter and channel Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20)	LDTP00865	6.19	LDD1938
Sugar transporter SWEET1 (SLC50A1)	LDTP11136	9.00	LDD1938
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3 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Neuferricin (CYB5D2)	LDTP15623	11.08	LDD1938
Phosphatidylethanolamine-binding protein 1 (PEBP1)	LDTP03520	7.84	LDD1938
Protein CutA (CUTA)	LDTP01075	7.01	LDD1938
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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

LDD1938

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