Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0158
Competitor Name
P27
Structure
2D MOL
Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 585.748
Lipid-water partition coefficient (xlogp) 7.8775
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C38H39N3O3
Canonical SMILES
C=CC(=O)Nc1ccc(C(=O)N(c2ccc(CC)cc2)C(C(=O)NC2CCCCC2)c2ccc(-c3ccccc3)cc2)cc1
InChI
InChI=1S/C38H39N3O3/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/h4-5,7-8,11-12,15-26,32,36H,2-3,6,9-10,13-14H2,1H3,(H,39,42)(H,40,43)
InChIKey
GYOQNVNMGLTQLN-UHFFFAOYSA-N

The Competitor Interaction Atlas

Probe(s) Related This Competitor

ABPP Probe
Click To Hide/Show 1 Probe Related to This Competitor
Probe Name Structure Concentration Cell-system Ref
P21
 Probe Info  		1 uM Human pancreatic ductal adenocarcinoma cells (BxPC-3) [1]

Target(s) List of this Competitor

5 Enzyme Competed by This Competitor
Target Name Target ID Binding 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 Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Contactin-5 (CNTN5) LDTP01417 11.16  LDD0408 
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5 Other Competed by This Competitor
Target Name Target ID Binding 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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Full Information of The Labelling Profiles of This Competitor

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  Download The Altas

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.