Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0177
Competitor Name
Compound 4
Structure
2D MOL
Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 412.462
Lipid-water partition coefficient (xlogp) 5.5159
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H15F3N4OS2
Canonical SMILES
CC1N=NSC1C(=O)Nc1sc(C2CC2)nc1-c1ccc(C(F)(F)F)cc1
InChI
InChI=1S/C17H15F3N4OS2/c1-8-13(27-24-23-8)14(25)22-16-12(21-15(26-16)10-2-3-10)9-4-6-11(7-5-9)17(18,19)20/h4-8,10,13H,2-3H2,1H3,(H,22,25)
InChIKey
ZLDSNHPSSBSBIL-UHFFFAOYSA-N

The Competitor Interaction Atlas

Probe(s) Related This Competitor

PAL-AfBPP Probe
Click To Hide/Show 1 Probe Related to This Competitor
Probe Name Structure Concentration Cell-system Ref
Probe 8
 Probe Info  		500 nM Human colon adenocarcinoma cells (SW480) [1]

Target(s) List of this Competitor

3 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Heme oxygenase 2 (HMOX2) LDTP03540 2.73  LDD0442 
Retinaldehyde dehydrogenase 3 (ALDH1A3) LDTP04134 1.93  LDD0442 
Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 (ATP2A2) LDTP02860 1.84  LDD0442 
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1 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Lipid droplet-regulating VLDL assembly factor AUP1 (AUP1) LDTP14217 3.11  LDD0442 
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Full Information of The Labelling Profiles of This Competitor

Probe 8
 Probe Info 
Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 500 nM
Quantitative Method SILAC
Competitor Name Compound 4
Competitor Concentration 10 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Colon
Disease Model Colon adenocarcinoma [ICD-11:2B90]
Model Name Human colon adenocarcinoma cells (SW480)
Interaction Atlas ID  LDD0442  Download The Altas

References

1 Target Deconvolution Efforts on Wnt Pathway Screen Reveal Dual Modulation of Oxidative Phosphorylation and SERCA2. ChemMedChem. 2017 Jun 21;12(12):917-924. doi: 10.1002/cmdc.201700028. Epub 2017 Apr 26.