Details of the Probe

General Information of Probe

Probe ID	LDPC0333
Probe Name	C081
Synonyms	Z4282860435
Probe Type	PAL-AfBPP Probe
Structure
Structure	2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	411.4
	Lipid-water partition coefficient (xlogp)	2.2
	Rotatable Bond Count (rotbonds)	7
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	8
Chemical Identifiers	Formula C19H24F3N5O2 IUPAC Name 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]propan-1-one Canonical SMILES CC1=C(C(=NN1CC(F)(F)F)C)C2COCCN2C(=O)CCC3(N=N3)CCC#C InChI InChI=1S/C19H24F3N5O2/c1-4-5-7-18(24-25-18)8-6-16(28)26-9-10-29-11-15(26)17-13(2)23-27(14(17)3)12-19(20,21)22/h1,15H,5-12H2,2-3H3 InChIKey RLZBKGSZVACBFW-UHFFFAOYSA-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
Nicotinamide phosphoribosyltransferase (NAMPT)	LDTP04051	24.25	LDD1773
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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

LDD1773

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