Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0159
Competitor Name
P28
Structure
2D MOL
Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 446.931
Lipid-water partition coefficient (xlogp) 3.4678
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H27ClN2O5
Canonical SMILES
CCCOc1ccc(C(C(=O)NCC(=O)OCC)N(C(=O)CCl)c2ccccc2)cc1
InChI
InChI=1S/C23H27ClN2O5/c1-3-14-31-19-12-10-17(11-13-19)22(23(29)25-16-21(28)30-4-2)26(20(27)15-24)18-8-6-5-7-9-18/h5-13,22H,3-4,14-16H2,1-2H3,(H,25,29)
InChIKey
MEKPPQZJOFSCFE-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
P26
 Probe Info  		1 uM Human pancreatic ductal adenocarcinoma cells (BxPC-3) [1]

Target(s) List of this Competitor

12 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
3-ketoacyl-CoA thiolase, mitochondrial (ACAA2) LDTP03998 1.61  LDD0409 
Alcohol dehydrogenase class-3 (ADH5) LDTP02587 1.48  LDD0409 
All-trans-retinol dehydrogenase [NAD(+)] ADH7 (ADH7) LDTP03895 2.73  LDD0409 
ATP synthase membrane subunit K, mitochondrial (ATP5MK) LDTP10432 2.90  LDD0409 
CAAX prenyl protease 1 homolog (ZMPSTE24) LDTP01328 4.18  LDD0409 
Cytosolic non-specific dipeptidase (CNDP2) LDTP10514 1.86  LDD0409 
Enoyl-CoA delta isomerase 1, mitochondrial (ECI1) LDTP03965 1.59  LDD0409 
Glutathione S-transferase omega-1 (GSTO1) LDTP05128 1.59  LDD0409 
Ras-related protein Rab-6B (RAB6B) LDTP12538 1.96  LDD0409 
Thioredoxin domain-containing protein 12 (TXNDC12) LDTP01707 2.04  LDD0409 
Tubulin alpha-1A chain (TUBA1A) LDTP07907 1.71  LDD0409 
Xaa-Pro dipeptidase (PEPD) LDTP02639 1.95  LDD0409 
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⏷ Show the Full List of 12 Enzyme
1 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Cytoskeleton-associated protein 4 (CKAP4) LDTP05511 1.48  LDD0409 
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11 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Calpain small subunit 1 (CAPNS1) LDTP02047 1.54  LDD0409 
Destrin (DSTN) LDTP04887 3.00  LDD0409 
Dystonin (DST) LDTP05386 3.68  LDD0409 
Keratin, type I cytoskeletal 13 (KRT13) LDTP02675 1.65  LDD0409 
Keratin, type II cytoskeletal 4 (KRT4) LDTP02975 2.22  LDD0409 
Keratin, type II cytoskeletal 7 (KRT7) LDTP02305 1.76  LDD0409 
Nucleolar protein 56 (NOP56) LDTP00313 2.34  LDD0409 
Transformer-2 protein homolog beta (TRA2B) LDTP05036 1.29  LDD0409 
Tubulin beta chain (TUBB) LDTP02205 2.25  LDD0409 
Tubulin beta-4B chain (TUBB4B) LDTP05076 1.76  LDD0409 
Tubulin beta-8 chain (TUBB8) LDTP06809 1.81  LDD0409 
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⏷ Show the Full List of 11 Other

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 P28
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  LDD0409  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.