Details of the Probe

General Information of Probe

Probe ID	LDPC0340
Probe Name	C088
Synonyms	Z4282859776
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	382.5
	Lipid-water partition coefficient (xlogp)	2.1
	Rotatable Bond Count (rotbonds)	9
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	6
Chemical Identifiers	Formula C18H30N4O3S IUPAC Name 3-(3-but-3-ynyldiazirin-3-yl)-N-(3-ethyl-1-propan-2-ylsulfonylpiperidin-4-yl)propanamide Canonical SMILES CCC1CN(CCC1NC(=O)CCC2(N=N2)CCC#C)S(=O)(=O)C(C)C InChI InChI=1S/C18H30N4O3S/c1-5-7-10-18(20-21-18)11-8-17(23)19-16-9-12-22(13-15(16)6-2)26(24,25)14(3)4/h1,14-16H,6-13H2,2-4H3,(H,19,23) InChIKey WFAOLTYTWLZCJU-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

7 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Histone-lysine N-methyltransferase SMYD3 (SMYD3)	LDTP12020	7.31	LDD1780
Nicotinamide phosphoribosyltransferase (NAMPT)	LDTP04051	6.15	LDD1780
Palmitoyl-protein thioesterase ABHD10, mitochondrial (ABHD10)	LDTP12628	9.19	LDD1780
Prenylcysteine oxidase 1 (PCYOX1)	LDTP13282	7.78	LDD1780
Prolyl 3-hydroxylase 1 (P3H1)	LDTP06750	7.62	LDD1780
Proteasome subunit beta type-2 (PSMB2)	LDTP04285	9.38	LDD1780
Signal peptidase complex catalytic subunit SEC11A (SEC11A)	LDTP05066	6.77	LDD1780
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⏷ Show the Full List of 7 Enzyme

2 Transporter and channel Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Mitochondrial import inner membrane translocase subunit Tim17-A (TIMM17A)	LDTP10913	14.32	LDD1780
Sigma non-opioid intracellular receptor 1 (SIGMAR1)	LDTP10958	5.74	LDD1780
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2 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Brain-specific angiogenesis inhibitor 1-associated protein 2 (BAIAP2)	LDTP13755	6.87	LDD1780
Clustered mitochondria protein homolog (CLUH)	LDTP14486	11.96	LDD1780
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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

LDD1780

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