Details of the Probe

General Information of Probe

Probe ID	LDPC0232
Probe Name	AR-1
Probe Type	PAL-AfBPP Probe
Structure
Structure	2D MOL
Ro5 Violations (Lipinski): 1	Molecular Weight (mw)	510.627
	Lipid-water partition coefficient (xlogp)	3.7461
	Rotatable Bond Count (rotbonds)	5
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	7
Chemical Identifiers	Formula C30H38O7 Canonical SMILES C#CCCCC(=O)OC1CCC2(C)C(CCC3C2C(O)C(=O)C2(C)C(c4ccc(=O)oc4)CCC32O)C1 InChI InChI=1S/C30H38O7/c1-4-5-6-7-24(32)37-20-12-14-28(2)19(16-20)9-10-22-25(28)26(33)27(34)29(3)21(13-15-30(22,29)35)18-8-11-23(31)36-17-18/h1,8,11,17,19-22,25-26,33,35H,5-7,9-10,12-16H2,2-3H3/t19?,20-,21+,22?,25?,26-,28-,29-,30-/m0/s1 InChIKey ZYUOEHLBALQILW-AVFYFLACSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

2 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Poly [ADP-ribose] polymerase 1 (PARP1)	LDTP02375	1.49	LDD0439
Ras-related protein Rab-6B (RAB6B)	LDTP12538	1.55	LDD0439
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1 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Sorcin (SRI)	LDTP03554	1.36	LDD0439
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Competitor(s) Related To This Probe

Competitor ID	Name	Concentration		Cell-system	Ref
LDCM0174	Arenobufagin	1000 nM		Human hepatoblastoma cells (Hep-G2)	[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

100 nM

Quantitative Method

SILAC

Competitor Name

Arenobufagin

Competitor Concentration

1000 nM

In Vitro Experiment Model

Model Type

Living cell

Derived Tissue

Liver

Disease Model

Hepatoblastoma [ICD-11:DB91]

Model Name

Human hepatoblastoma cells (Hep-G2)

Interaction Atlas ID

LDD0439

References

1	Affinity-Based Protein Profiling Reveals Cellular Targets of Photoreactive Anticancer Inhibitors. ACS Chem Biol. 2019 Dec 20;14(12):2546-2552. doi: 10.1021/acschembio.9b00784. Epub 2019 Nov 26.