Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0176
Competitor Name
9im
Structure
2D MOL
Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 540.591
Lipid-water partition coefficient (xlogp) 6.76342
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C32H29FN2O5
Canonical SMILES
CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3cccc4cc(OC)c(OC)cc34)c(F)c1)c(C)n2C
InChI
InChI=1S/C32H29FN2O5/c1-6-19-10-12-25-23(14-19)31(36)30(18(2)35(25)3)32(37)34-21-11-13-27(24(33)16-21)40-26-9-7-8-20-15-28(38-4)29(39-5)17-22(20)26/h7-17H,6H2,1-5H3,(H,34,37)
InChIKey
DANCHSXEBHXMKU-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
AX-1
 Probe Info  		1 uM Human breast adenocarcinoma cells (MDA-MB-231) [1]

Target(s) List of this Competitor

3 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Lysophospholipid acyltransferase 5 (LPCAT3) LDTP07504 3.19  LDD0441 
NADPH--cytochrome P450 reductase (POR) LDTP02848 3.39  LDD0441 
Saccharopine dehydrogenase-like oxidoreductase (SCCPDH) LDTP15484 5.05  LDD0441 
------------------------------------------------------------------------------------
6 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
B-cell receptor-associated protein 31 (BCAP31) LDTP04426 3.74  LDD0441 
Calnexin (CANX) LDTP03405 2.48  LDD0441 
Caveolin-1 (CAV1) LDTP05394 2.44  LDD0441 
Transmembrane 9 superfamily member 3 (TM9SF3) LDTP18448 3.10  LDD0441 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 4.56  LDD0441 
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 4.25  LDD0441 
------------------------------------------------------------------------------------
⏷ Show the Full List of 6 Transporter and channel

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 9im
Competitor Concentration 10 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Breast
Disease Model Breast adenocarcinoma [ICD-11:2C60]
Model Name Human breast adenocarcinoma cells (MDA-MB-231)
Interaction Atlas ID  LDD0441  Download The Altas

References

1 Cell- and Tissue-Based Proteome Profiling and Bioimaging with Probes Derived from a Potent AXL Kinase Inhibitor. Chem Asian J. 2018 Sep 17;13(18):2601-2605. doi: 10.1002/asia.201800605. Epub 2018 Aug 7.