Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0188
Competitor Name
Compound 33
Synonyms
(4-butyl-2-methyl-1,3-thiazol-5-yl)[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone; 1351686-79-7; EiM08-23492; STL249983; AKOS024459620; (4-BUTYL-2-METHYL-1,3-THIAZOL-5-YL)[4-(4-CHLOROPHENYL)-4-HYDROXYPIPERIDINO]METHANONE
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 392.9
Lipid-water partition coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H25ClN2O2S
IUPAC Name
(4-butyl-2-methyl-1,3-thiazol-5-yl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
Canonical SMILES
CCCCC1=C(SC(=N1)C)C(=O)N2CCC(CC2)(C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C20H25ClN2O2S/c1-3-4-5-17-18(26-14(2)22-17)19(24)23-12-10-20(25,11-13-23)15-6-8-16(21)9-7-15/h6-9,25H,3-5,10-13H2,1-2H3
InChIKey
HAZBNIIOYNCYGY-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

36 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
3-ketodihydrosphingosine reductase (KDSR) LDTP05476 9.62  LDD0505 
ADP-ribosylation factor 1 (ARF1) LDTP05192 5.92  LDD0505 
ATP-dependent Clp protease proteolytic subunit, mitochondrial (CLPP) LDTP06618 10.88  LDD0505 
Beta-galactosidase (GLB1) LDTP02837 8.26  LDD0505 
Carnitine O-palmitoyltransferase 2, mitochondrial (CPT2) LDTP03257 10.99  LDD0505 
Cathepsin D (CTSD) LDTP02198 10.20  LDD0505 
Cytochrome b-c1 complex subunit 2, mitochondrial (UQCRC2) LDTP03189 10.51  LDD0505 
Cytochrome c oxidase subunit 2 (MT-CO2) LDTP01773 4.73  LDD0505 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 4.49  LDD0505 
Delta(24)-sterol reductase (DHCR24) LDTP06375 6.69  LDD0505 
Delta(3,5)-Delta(2,4)-dienoyl-CoA isomerase, mitochondrial (ECH1) LDTP05724 6.12  LDD0505 
Endothelin-converting enzyme 1 (ECE1) LDTP04008 11.30  LDD0505 
Exonuclease 1 (EXO1) LDTP13751 10.15  LDD0505 
Gamma-interferon-inducible lysosomal thiol reductase (IFI30) LDTP02651 6.76  LDD0505 
Heme oxygenase 2 (HMOX2) LDTP03540 7.78  LDD0505 
Histidine--tRNA ligase, cytoplasmic (HARS1) LDTP02602 7.80  LDD0505 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 4.66  LDD0505 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 12.10  LDD0505 
Lanosterol 14-alpha demethylase (CYP51A1) LDTP06648 7.60  LDD0505 
Leukotriene A-4 hydrolase (LTA4H) LDTP02385 7.07  LDD0505 
Lipid droplet-associated hydrolase (LDAH) LDTP16007 7.91  LDD0505 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 6.27  LDD0505 
Nicotinamide phosphoribosyltransferase (NAMPT) LDTP04051 4.51  LDD0505 
Obg-like ATPase 1 (OLA1) LDTP12610 7.04  LDD0505 
Palmitoyl-protein thioesterase ABHD10, mitochondrial (ABHD10) LDTP12628 4.98  LDD0505 
Probable serine carboxypeptidase CPVL (CPVL) LDTP15988 7.60  LDD0505 
Prostaglandin reductase 2 (PTGR2) LDTP08979 6.95  LDD0505 
Prostaglandin reductase 3 (PTGR3) LDTP15422 6.21  LDD0505 
Proteasome subunit beta type-2 (PSMB2) LDTP04285 3.72  LDD0505 
Retinoid-inducible serine carboxypeptidase (SCPEP1) LDTP16032 10.58  LDD0505 
Ribosomal protein S6 kinase alpha-3 (RPS6KA3) LDTP04471 9.71  LDD0505 
Serine hydroxymethyltransferase, mitochondrial (SHMT2) LDTP03689 3.66  LDD0505 
Succinate dehydrogenase iron-sulfur subunit, mitochondrial (SDHB) LDTP03139 6.59  LDD0505 
Synaptic vesicle membrane protein VAT-1 homolog (VAT1) LDTP10887 7.11  LDD0505 
Trifunctional enzyme subunit alpha, mitochondrial (HADHA) LDTP03912 5.21  LDD0505 
Very-long-chain 3-oxoacyl-CoA reductase (HSD17B12) LDTP06901 4.19  LDD0505 
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⏷ Show the Full List of 36 Enzyme
10 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Lysosome membrane protein 2 (SCARB2) LDTP06034 8.73  LDD0505 
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 9.30  LDD0505 
Mpv17-like protein 2 (MPV17L2) LDTP14952 16.39  LDD0505 
Nucleoporin NDC1 (NDC1) LDTP11213 13.70  LDD0505 
Prosaposin (PSAP) LDTP02215 8.10  LDD0505 
Putative lipid scramblase CLPTM1 (CLPTM1) LDTP01745 10.47  LDD0505 
Syntenin-1 (SDCBP) LDTP00310 5.10  LDD0505 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 7.87  LDD0505 
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 10.36  LDD0505 
Voltage-dependent anion-selective channel protein 3 (VDAC3) LDTP13824 9.82  LDD0505 
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⏷ Show the Full List of 10 Transporter and channel
1 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Clustered mitochondria protein homolog (CLUH) LDTP14486 5.57  LDD0505 
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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 33
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  LDD0505  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.