Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0093
Competitor Name
CY-5
Synonyms
SCHEMBL22721784
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 160.17
Lipid-water partition coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C10H8O2
IUPAC Name
2-(4-methoxyphenyl)cycloprop-2-en-1-one
Canonical SMILES
COC1=CC=C(C=C1)C2=CC2=O
InChI
InChI=1S/C10H8O2/c1-12-8-4-2-7(3-5-8)9-6-10(9)11/h2-6H,1H3
InChIKey
MSMSULYFCIEBSF-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
CY-1
 Probe Info  		50 uM Human breast carcinoma cells (Bcap37) [1]

Target(s) List of this Competitor

4 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Aldehyde dehydrogenase, mitochondrial (ALDH2) LDTP02074 8.70  LDD0253 
Dolichyl-diphosphooligosaccharide--protein glycosyltransferase subunit STT3A (STT3A) LDTP04120 2.84  LDD0253 
Glutathione S-transferase Mu 3 (GSTM3) LDTP03103 10.40  LDD0253 
Glutathione S-transferase P (GSTP1) LDTP02333 17.03  LDD0253 
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2 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
A-kinase anchor protein 12 (AKAP12) LDTP05382 5.79  LDD0253 
Centrosome and spindle pole-associated protein 1 (CSPP1) LDTP06676 19.39  LDD0253 
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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 50 uM
Quantitative Method SILAC
Competitor Name CY-5
Competitor Concentration 500 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Breast
Disease Model Breast carcinoma [ICD-11:2C60]
Model Name Human breast carcinoma cells (Bcap37)
Interaction Atlas ID  LDD0253  Download The Altas

References

1 Novel Electrophilic Warhead Targeting a Triple-Negative Breast Cancer Driver in Live Cells Revealed by "Inverse Drug Discovery". J Med Chem. 2021 Nov 11;64(21):15582-15592. doi: 10.1021/acs.jmedchem.0c02024. Epub 2021 Oct 8.