Details of the Probe

General Information of Probe

Probe ID	LDPC0211
Probe Name	P21
Probe Type	ABPP Probe
Structure
Structure	2D MOL
Ro5 Violations (Lipinski): 2	Molecular Weight (mw)	581.716
	Lipid-water partition coefficient (xlogp)	7.2964
	Rotatable Bond Count (rotbonds)	9
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	3
Chemical Identifiers	Formula C38H35N3O3 Canonical SMILES C#Cc1ccc(N(C(=O)c2ccc(NC(=O)C=C)cc2)C(C(=O)NC2CCCCC2)c2ccc(-c3ccccc3)cc2)cc1 InChI InChI=1S/C38H35N3O3/c1-3-27-15-25-34(26-16-27)41(38(44)31-21-23-33(24-22-31)39-35(42)4-2)36(37(43)40-32-13-9-6-10-14-32)30-19-17-29(18-20-30)28-11-7-5-8-12-28/h1,4-5,7-8,11-12,15-26,32,36H,2,6,9-10,13-14H2,(H,39,42)(H,40,43) InChIKey KPOXOJLLQXXHBI-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

5 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Antiviral innate immune response receptor RIG-I (RIGI)	LDTP01675	426.84	LDD0408
Epoxide hydrolase 1 (EPHX1)	LDTP02175	1.26	LDD0408
Ornithine aminotransferase, mitochondrial (OAT)	LDTP02021	2.05	LDD0408
Propionyl-CoA carboxylase alpha chain, mitochondrial (PCCA)	LDTP02095	1.90	LDD0408
Ras-related protein Rab-6B (RAB6B)	LDTP12538	6.97	LDD0408
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1 Immunoglobulin Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Contactin-5 (CNTN5)	LDTP01417	11.16	LDD0408
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5 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Heterogeneous nuclear ribonucleoprotein M (HNRNPM)	LDTP04500	1.94	LDD0408
Keratin, type I cytoskeletal 9 (KRT9)	LDTP03755	2.96	LDD0408
Luc7-like protein 3 (LUC7L3)	LDTP01534	1.74	LDD0408
Peroxiredoxin-like 2A (PRXL2A)	LDTP11140	2.53	LDD0408
Small ribosomal subunit protein uS10 (RPS20)	LDTP04880	1.85	LDD0408
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Competitor(s) Related To This Probe

Competitor ID	Name	Concentration		Cell-system	Ref
LDCM0158	P27	10 uM		Human pancreatic ductal adenocarcinoma cells (BxPC-3)	[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 uM

Quantitative Method

SILAC

Competitor Name

P27

Competitor Concentration

10 uM

In Vitro Experiment Model

Model Type

Living cell

Derived Tissue

Pancreas

Disease Model

Pancreatic ductal adenocarcinoma [ICD-11:2C10]

Model Name

Human pancreatic ductal adenocarcinoma cells (BxPC-3)

Interaction Atlas ID

LDD0408

References

1	Integrated phenotypic screening and activity-based protein profiling to reveal potential therapy targets of pancreatic cancer. Chem Commun (Camb). 2019 Jan 31;55(11):1596-1599. doi: 10.1039/c8cc08753a.