Details of the Probe

General Information of Probe

Probe ID	LDPC0315
Probe Name	C058
Synonyms	Z4225971868
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	344.33
	Lipid-water partition coefficient (xlogp)	1.3
	Rotatable Bond Count (rotbonds)	7
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	7
Chemical Identifiers	Formula C15H19F3N4O2 IUPAC Name N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide Canonical SMILES C#CCCC1(N=N1)CCNC(=O)CC2(CCC(=O)NC2)C(F)(F)F InChI InChI=1S/C15H19F3N4O2/c1-2-3-5-14(21-22-14)7-8-19-12(24)9-13(15(16,17)18)6-4-11(23)20-10-13/h1H,3-10H2,(H,19,24)(H,20,23) InChIKey PQWCIQBKXZOPSJ-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
Delta(24)-sterol reductase (DHCR24)	LDTP06375	6.23	LDD1755
Dihydrofolate reductase (DHFR)	LDTP01769	9.58	LDD1755
Histone-lysine N-methyltransferase SMYD3 (SMYD3)	LDTP12020	6.15	LDD1755
Phospholipase A2 group XV (PLA2G15)	LDTP09088	7.73	LDD1755
Proteasome subunit beta type-2 (PSMB2)	LDTP04285	5.90	LDD1755
Serum paraoxonase/arylesterase 2 (PON2)	LDTP06333	4.99	LDD1755
TLC domain-containing protein 1 (TLCD1)	LDTP10182	8.75	LDD1755
------------------------------------------------------------------------------------


⏷ Show the Full List of 7 Enzyme

2 Transporter and channel Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Reduced folate transporter (SLC19A1)	LDTP03952	5.43	LDD1755
Sigma non-opioid intracellular receptor 1 (SIGMAR1)	LDTP10958	4.92	LDD1755
------------------------------------------------------------------------------------

1 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Neuferricin (CYB5D2)	LDTP15623	5.06	LDD1755
------------------------------------------------------------------------------------

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

LDD1755

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