Details of the Probe

General Information of Probe

Probe ID	LDPC0302
Probe Name	C042
Synonyms	Z4282860538
Probe Type	PAL-AfBPP Probe
Structure
Structure	2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	384.5
	Lipid-water partition coefficient (xlogp)	1.8
	Rotatable Bond Count (rotbonds)	6
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	5
Chemical Identifiers	Formula C21H28N4O3 IUPAC Name 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-2-azaspiro[4.4]nonane-1,3-dione Canonical SMILES C#CCCC1(N=N1)CCC(=O)N2CCCC(C2)N3C(=O)CC4(C3=O)CCCC4 InChI InChI=1S/C21H28N4O3/c1-2-3-11-21(22-23-21)12-8-17(26)24-13-6-7-16(15-24)25-18(27)14-20(19(25)28)9-4-5-10-20/h1,16H,3-15H2 InChIKey DLBVPRSISMGBCO-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
dCTP pyrophosphatase 1 (DCTPP1)	LDTP12013	9.78	LDD1742
Epoxide hydrolase 1 (EPHX1)	LDTP02175	5.46	LDD1742
Heme oxygenase 1 (HMOX1)	LDTP02359	6.77	LDD1742
Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial (HADH)	LDTP06645	6.02	LDD1742
Lysosomal Pro-X carboxypeptidase (PRCP)	LDTP04004	5.31	LDD1742
Proteasome subunit beta type-2 (PSMB2)	LDTP04285	7.26	LDD1742
Retinoid-inducible serine carboxypeptidase (SCPEP1)	LDTP16032	4.92	LDD1742
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⏷ Show the Full List of 7 Enzyme

1 Transporter and channel Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Scavenger receptor class B member 1 (SCARB1)	LDTP09547	4.92	LDD1742
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2 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Mitochondrial import receptor subunit TOM22 homolog (TOMM22)	LDTP12565	6.73	LDD1742
Protein unc-119 homolog B (UNC119B)	LDTP00105	5.10	LDD1742
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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

LDD1742

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