Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0183
Competitor Name
Compound 42
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 353.353
Lipid-water partition coefficient (xlogp) 2.1414
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H16FN3O3
Canonical SMILES
CCN1C(=O)C(C(=O)NN=Cc2cccc(F)c2)C(=O)c2ccccc21
InChI
InChI=1S/C19H16FN3O3/c1-2-23-15-9-4-3-8-14(15)17(24)16(19(23)26)18(25)22-21-11-12-6-5-7-13(20)10-12/h3-11,16H,2H2,1H3,(H,22,25)/b21-11+
InChIKey
FEBRQDURCQYYHE-SRZZPIQSSA-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
FFF probe6
 Probe Info  		20 uM Human normal cells (HEK-293T) [1]

Target(s) List of this Competitor

20 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Aldehyde dehydrogenase X, mitochondrial (ALDH1B1) LDTP03560 3.22  LDD0500 
Apoptosis-inducing factor 1, mitochondrial (AIFM1) LDTP01687 4.80  LDD0500 
Cathepsin D (CTSD) LDTP02198 4.78  LDD0500 
Cytochrome c oxidase subunit 2 (MT-CO2) LDTP01773 4.15  LDD0500 
Delta(3,5)-Delta(2,4)-dienoyl-CoA isomerase, mitochondrial (ECH1) LDTP05724 3.74  LDD0500 
DNA replication licensing factor MCM4 (MCM4) LDTP03680 3.04  LDD0500 
DNA replication licensing factor MCM6 (MCM6) LDTP06150 4.89  LDD0500 
E3 ubiquitin-protein ligase TRIM33 (TRIM33) LDTP13702 6.45  LDD0500 
Epoxide hydrolase 1 (EPHX1) LDTP02175 4.54  LDD0500 
Exonuclease 1 (EXO1) LDTP13751 3.19  LDD0500 
Heme oxygenase 2 (HMOX2) LDTP03540 4.47  LDD0500 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 3.47  LDD0500 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 5.28  LDD0500 
Nicotinamide phosphoribosyltransferase (NAMPT) LDTP04051 5.48  LDD0500 
Presequence protease, mitochondrial (PITRM1) LDTP07003 5.10  LDD0500 
Prostaglandin reductase 2 (PTGR2) LDTP08979 5.18  LDD0500 
Proteasome subunit beta type-5 (PSMB5) LDTP03419 4.85  LDD0500 
Retinoid-inducible serine carboxypeptidase (SCPEP1) LDTP16032 3.38  LDD0500 
S-methyl-5'-thioadenosine phosphorylase (MTAP) LDTP05758 3.72  LDD0500 
Ubiquitin thioesterase OTUB1 (OTUB1) LDTP10318 3.46  LDD0500 
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⏷ Show the Full List of 20 Enzyme
4 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 8.33  LDD0500 
Scavenger receptor class B member 1 (SCARB1) LDTP09547 6.99  LDD0500 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 4.83  LDD0500 
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 5.87  LDD0500 
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9 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Clustered mitochondria protein homolog (CLUH) LDTP14486 3.98  LDD0500 
Neudesin (NENF) LDTP13630 3.86  LDD0500 
TATA-binding protein-associated factor 2N (TAF15) LDTP09881 3.00  LDD0500 
Tubulin beta chain (TUBB) LDTP02205 4.63  LDD0500 
Tubulin beta-2B chain (TUBB2B) LDTP11277 4.58  LDD0500 
Tubulin beta-3 chain (TUBB3) LDTP05904 5.09  LDD0500 
Tubulin beta-4B chain (TUBB4B) LDTP05076 4.76  LDD0500 
Tubulin beta-6 chain (TUBB6) LDTP11233 5.14  LDD0500 
Tubulin beta-8 chain (TUBB8) LDTP06809 5.15  LDD0500 
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⏷ Show the Full List of 9 Other

Full Information of The Labelling Profiles of This Competitor

FFF probe6
 Probe Info 
Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 20 uM
Quantitative Method SILAC
Competitor Name Compound 42
Competitor Concentration 160 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model Normal
Model Name Human normal cells (HEK-293T)
Interaction Atlas ID  LDD0500  Download The Altas

References

1 Ligand and Target Discovery by Fragment-Based Screening in Human Cells. Cell. 2017 Jan 26;168(3):527-541.e29. doi: 10.1016/j.cell.2016.12.029. Epub 2017 Jan 19.