Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0631
Competitor Name
CCW16
Synonyms
CCW16; 2361138-33-0; CHEMBL5274740; N-Benzyl-2-chloro-N-(4-(4-methoxyphenoxy)phenyl)acetamide; N-benzyl-2-chloro-N-[4-(4-methoxyphenoxy)phenyl]acetamide; SCHEMBL22823726; EX-A5006; BDBM50404381; DA-51690; HY-143346; CS-0436669; F84108
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 381.8
Lipid-water partition coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H20ClNO3
IUPAC Name
N-benzyl-2-chloro-N-[4-(4-methoxyphenoxy)phenyl]acetamide
Canonical SMILES
COC1=CC=C(C=C1)OC2=CC=C(C=C2)N(CC3=CC=CC=C3)C(=O)CCl
InChI
InChI=1S/C22H20ClNO3/c1-26-19-11-13-21(14-12-19)27-20-9-7-18(8-10-20)24(22(25)15-23)16-17-5-3-2-4-6-17/h2-14H,15-16H2,1H3
InChIKey
DPADEQNOMBTITM-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
CCW36
 Probe Info  		1 uM Human breast cancer cell lysate (231MFP) [1]

Target(s) List of this Competitor

4 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Heme oxygenase 2 (HMOX2) LDTP03540 3.65  LDD2215 
Phospholipid hydroperoxide glutathione peroxidase GPX4 (GPX4) LDTP03831 6.35  LDD2215 
Prostaglandin E synthase 2 (PTGES2) LDTP12040 2.35  LDD2215 
Sterol carrier protein 2 (SCP2) LDTP03163 5.09  LDD2215 
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3 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Peroxiredoxin-like 2A (PRXL2A) LDTP11140 10.24  LDD2215 
Reticulon-3 (RTN3) LDTP01522 1.97  LDD2215 
Selenoprotein K (SELENOK) LDTP14236 3.73  LDD2215 
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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 TMT
Competitor Name CCW16
Competitor Concentration 20 uM
In Vitro Experiment Model Model Type
Cell lysate
Derived Tissue
Breast
Disease Model Breast cancer [ICD-11:2C82]
Model Name Human breast cancer cell lysate (231MFP)
Interaction Atlas ID  LDD2215  Download The Altas

References

1 Covalent Ligand Screening Uncovers a RNF4 E3 Ligase Recruiter for Targeted Protein Degradation Applications. ACS Chem Biol. 2019 Nov 15;14(11):2430-2440. doi: 10.1021/acschembio.8b01083. Epub 2019 May 13.