Details of the Probe

General Information of Probe

Probe ID	LDPC0407
Probe Name	C167
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	389.459
	Lipid-water partition coefficient (xlogp)	3.3301
	Rotatable Bond Count (rotbonds)	10
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	5
Chemical Identifiers	Formula C22H23N5O2 Canonical SMILES [H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])c2c([H])c([H])c(N(C(=O)c3c([H])c([H])nc([H])c3[H])C([H])([H])[H])c([H])c2[H])N=N1 InChI InChI=1S/C22H23N5O2/c1-3-4-12-22(25-26-22)13-9-20(28)24-16-17-5-7-19(8-6-17)27(2)21(29)18-10-14-23-15-11-18/h1,5-8,10-11,14-15H,4,9,12-13,16H2,2H3,(H,24,28) InChIKey HDGXTEXYKZCARE-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

9 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Carnitine O-palmitoyltransferase 2, mitochondrial (CPT2)	LDTP03257	9.92	LDD1847
Corrinoid adenosyltransferase MMAB (MMAB)	LDTP10286	6.63	LDD1847
dCTP pyrophosphatase 1 (DCTPP1)	LDTP12013	8.00	LDD1847
FAD-dependent oxidoreductase domain-containing protein 1 (FOXRED1)	LDTP10188	5.35	LDD1847
N-alpha-acetyltransferase 40 (NAA40)	LDTP08265	6.96	LDD1847
Nicotinamide phosphoribosyltransferase (NAMPT)	LDTP04051	8.17	LDD1847
Palmitoyl-protein thioesterase ABHD10, mitochondrial (ABHD10)	LDTP12628	62.68	LDD1847
Prostaglandin reductase 3 (PTGR3)	LDTP15422	19.43	LDD1847
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (PDE6D)	LDTP00907	10.34	LDD1847
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⏷ Show the Full List of 9 Enzyme

1 Transporter and channel Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Sigma non-opioid intracellular receptor 1 (SIGMAR1)	LDTP10958	10.06	LDD1847
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1 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Protein unc-119 homolog B (UNC119B)	LDTP00105	6.19	LDD1847
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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

LDD1847

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