Details of the Probe

General Information of Probe

Probe ID	LDPC0139
Probe Name	P13
Probe Type	ABPP Probe
Structure
Structure	2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	228.255
	Lipid-water partition coefficient (xlogp)	1.0652
	Rotatable Bond Count (rotbonds)	4
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	5
Chemical Identifiers	Formula C12H12N4O Canonical SMILES C#CCOCc1ccc2c(NN)nncc2c1 InChI InChI=1S/C12H12N4O/c1-2-5-17-8-9-3-4-11-10(6-9)7-14-16-12(11)15-13/h1,3-4,6-7H,5,8,13H2,(H,15,16) InChIKey QLOBYEGFNXYXIV-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
Biotinidase (BTD)	LDTP04030	20.00	LDD0203
Glutathione S-transferase omega-1 (GSTO1)	LDTP05128	6.51	LDD0203
Long-chain-fatty-acid--CoA ligase 1 (ACSL1)	LDTP03662	11.50	LDD0203
Phosphatidylserine decarboxylase proenzyme, mitochondrial (PISD)	LDTP13220	20.00	LDD0203
S-adenosylmethionine decarboxylase proenzyme (AMD1)	LDTP02918	10.01	LDD0203
Sterol O-acyltransferase 1 (SOAT1)	LDTP03769	6.91	LDD0203
Thymidylate synthase (TYMS)	LDTP02055	14.33	LDD0203
Trimethyllysine dioxygenase, mitochondrial (TMLHE)	LDTP12679	11.79	LDD0203
V-type proton ATPase catalytic subunit A (ATP6V1A)	LDTP03859	8.11	LDD0203
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⏷ Show the Full List of 9 Enzyme

3 Transporter and channel Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Lysosome membrane protein 2 (SCARB2)	LDTP06034	20.00	LDD0203
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20)	LDTP00865	7.56	LDD0203
Solute carrier family 15 member 4 (SLC15A4)	LDTP08926	20.00	LDD0203
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4 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Heme-binding protein 1 (HEBP1)	LDTP16078	13.94	LDD0203
Kelch-like ECH-associated protein 1 (KEAP1)	LDTP06051	20.00	LDD0203
Reticulon-4 (RTN4)	LDTP12412	6.04	LDD0203
Ribosome-binding protein 1 (RRBP1)	LDTP13044	10.50	LDD0203
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Competitor(s) Related To This Probe

Competitor ID	Name	Concentration		Cell-system	Ref
LDCM0088	C45	1 mM		Human normal cells (HEK-293T)	[1]

Full Information of The Labelling Profiles of This Probe

Quantification: Probe vs (Probe+Competitor)

Experiment 1 Reporting the Labelling Profiles of This Probe

REF [1]

Probe concentration

1 mM

Quantitative Method

SILAC

Competitor Name

C45

Competitor Concentration

1 mM

In Vitro Experiment Model

Model Type

Living cell

Derived Tissue

Peripheral blood

Disease Model

Normal

Model Name

Human normal cells (HEK-293T)

Interaction Atlas ID

LDD0203

References

1	Discovery of Potent and Selective Inhibitors against Protein-Derived Electrophilic Cofactors. J Am Chem Soc. 2022 Mar 30;144(12):5377-5388. doi: 10.1021/jacs.1c12748. Epub 2022 Mar 2.