Details of the Probe

General Information of Probe

Probe ID	LDPC0331
Probe Name	C078
Synonyms	Z3433408336
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	295.34
	Lipid-water partition coefficient (xlogp)	1.7
	Rotatable Bond Count (rotbonds)	6
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	4
Chemical Identifiers	Formula C16H17N5O IUPAC Name N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methylpyrrolo[2,3-c]pyridine-7-carboxamide Canonical SMILES CN1C=CC2=C1C(=NC=C2)C(=O)NCCC3(N=N3)CCC#C InChI InChI=1S/C16H17N5O/c1-3-4-7-16(19-20-16)8-10-18-15(22)13-14-12(5-9-17-13)6-11-21(14)2/h1,5-6,9,11H,4,7-8,10H2,2H3,(H,18,22) InChIKey XBZLUYQWKBFNBC-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

8 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Bis(monoacylglycero)phosphate synthase CLN5 (CLN5)	LDTP01241	5.13	LDD1771
Heme oxygenase 2 (HMOX2)	LDTP03540	10.85	LDD1771
Lysosomal Pro-X carboxypeptidase (PRCP)	LDTP04004	9.45	LDD1771
N-acetylglucosamine-6-sulfatase (GNS)	LDTP02799	4.99	LDD1771
Probable serine carboxypeptidase CPVL (CPVL)	LDTP15988	12.04	LDD1771
Prostaglandin reductase 2 (PTGR2)	LDTP08979	5.21	LDD1771
Putative phospholipase B-like 2 (PLBD2)	LDTP09256	5.43	LDD1771
Retinoid-inducible serine carboxypeptidase (SCPEP1)	LDTP16032	5.06	LDD1771
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⏷ Show the Full List of 8 Enzyme

2 Transporter and channel Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
ER lumen protein-retaining receptor 1 (KDELR1)	LDTP03277	6.15	LDD1771
Lysosome membrane protein 2 (SCARB2)	LDTP06034	8.06	LDD1771
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2 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Mammalian ependymin-related protein 1 (EPDR1)	LDTP13606	7.67	LDD1771
Protein misato homolog 1 (MSTO1)	LDTP11239	6.28	LDD1771
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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

LDD1771

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