Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0186
Competitor Name
Compound 31
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 340.4
Lipid-water partition coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H20N2O2S
IUPAC Name
1-[5-(methylsulfanylmethyl)furan-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
Canonical SMILES
CSCC1=CC=C(O1)C(=O)N2CCC(CC2)(C#N)C3=CC=CC=C3
InChI
InChI=1S/C19H20N2O2S/c1-24-13-16-7-8-17(23-16)18(22)21-11-9-19(14-20,10-12-21)15-5-3-2-4-6-15/h2-8H,9-13H2,1H3
InChIKey
BMTHDZNCFRCGOY-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
JN0003
 Probe Info  		20 uM Human normal cells (HEK-293T) [1]

Target(s) List of this Competitor

32 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
3-ketodihydrosphingosine reductase (KDSR) LDTP05476 5.33  LDD0506 
ADP-ribosylation factor 1 (ARF1) LDTP05192 9.66  LDD0506 
Alpha-galactosidase A (GLA) LDTP02141 8.97  LDD0506 
Beta-galactosidase (GLB1) LDTP02837 9.13  LDD0506 
Carnitine O-palmitoyltransferase 2, mitochondrial (CPT2) LDTP03257 6.54  LDD0506 
Cathepsin D (CTSD) LDTP02198 13.99  LDD0506 
Cytochrome b-c1 complex subunit 2, mitochondrial (UQCRC2) LDTP03189 15.26  LDD0506 
Cytochrome c oxidase subunit 2 (MT-CO2) LDTP01773 7.07  LDD0506 
Delta(3,5)-Delta(2,4)-dienoyl-CoA isomerase, mitochondrial (ECH1) LDTP05724 9.22  LDD0506 
Endothelin-converting enzyme 1 (ECE1) LDTP04008 4.47  LDD0506 
Epoxide hydrolase 1 (EPHX1) LDTP02175 6.45  LDD0506 
Exonuclease 1 (EXO1) LDTP13751 4.89  LDD0506 
Gamma-interferon-inducible lysosomal thiol reductase (IFI30) LDTP02651 6.02  LDD0506 
Heme oxygenase 2 (HMOX2) LDTP03540 7.66  LDD0506 
Histidine--tRNA ligase, cytoplasmic (HARS1) LDTP02602 6.56  LDD0506 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 5.83  LDD0506 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 8.74  LDD0506 
Lanosterol 14-alpha demethylase (CYP51A1) LDTP06648 6.19  LDD0506 
Leukotriene A-4 hydrolase (LTA4H) LDTP02385 3.29  LDD0506 
Lysophosphatidylserine lipase ABHD12 (ABHD12) LDTP08799 4.95  LDD0506 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 6.94  LDD0506 
Nicotinamide phosphoribosyltransferase (NAMPT) LDTP04051 4.51  LDD0506 
Obg-like ATPase 1 (OLA1) LDTP12610 8.28  LDD0506 
Probable serine carboxypeptidase CPVL (CPVL) LDTP15988 8.51  LDD0506 
Proteasome subunit beta type-2 (PSMB2) LDTP04285 4.48  LDD0506 
Retinoid-inducible serine carboxypeptidase (SCPEP1) LDTP16032 9.80  LDD0506 
Ribosomal protein S6 kinase alpha-3 (RPS6KA3) LDTP04471 10.36  LDD0506 
Serine hydroxymethyltransferase, mitochondrial (SHMT2) LDTP03689 3.58  LDD0506 
Squalene synthase (FDFT1) LDTP03842 5.73  LDD0506 
Succinate dehydrogenase iron-sulfur subunit, mitochondrial (SDHB) LDTP03139 8.54  LDD0506 
Trifunctional enzyme subunit alpha, mitochondrial (HADHA) LDTP03912 7.92  LDD0506 
Very-long-chain 3-oxoacyl-CoA reductase (HSD17B12) LDTP06901 4.90  LDD0506 
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⏷ Show the Full List of 32 Enzyme
11 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Lysosome membrane protein 2 (SCARB2) LDTP06034 6.90  LDD0506 
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 20.20  LDD0506 
Mpv17-like protein 2 (MPV17L2) LDTP14952 15.75  LDD0506 
Nucleoporin NDC1 (NDC1) LDTP11213 9.30  LDD0506 
Prosaposin (PSAP) LDTP02215 9.43  LDD0506 
Putative lipid scramblase CLPTM1 (CLPTM1) LDTP01745 8.89  LDD0506 
Sigma intracellular receptor 2 (TMEM97) LDTP06945 12.12  LDD0506 
Syntenin-1 (SDCBP) LDTP00310 8.58  LDD0506 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 11.76  LDD0506 
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 10.00  LDD0506 
Voltage-dependent anion-selective channel protein 3 (VDAC3) LDTP13824 10.95  LDD0506 
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⏷ Show the Full List of 11 Transporter and channel
2 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Protein unc-119 homolog B (UNC119B) LDTP00105 6.02  LDD0506 
Reticulon-4 (RTN4) LDTP12412 5.33  LDD0506 
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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 20 uM
Quantitative Method SILAC
Competitor Name Compound 31
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  LDD0506  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.