Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0189
Competitor Name
Compound 16
Synonyms
SCHEMBL21788679; AKOS033019298; Z106884796
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 353.4
Lipid-water partition coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H24FNO2
IUPAC Name
4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6,7-dimethylchromen-2-one
Canonical SMILES
CC1=CC2=C(C=C1C)OC(=O)C=C2CNC(C3=CC=C(C=C3)F)C(C)C
InChI
InChI=1S/C22H24FNO2/c1-13(2)22(16-5-7-18(23)8-6-16)24-12-17-11-21(25)26-20-10-15(4)14(3)9-19(17)20/h5-11,13,22,24H,12H2,1-4H3
InChIKey
WCQRQGDAJGIPBU-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
FFF probe3
 Probe Info  		20 uM Human normal cells (HEK-293T) [1]

Target(s) List of this Competitor

46 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
3-ketodihydrosphingosine reductase (KDSR) LDTP05476 11.63  LDD0492 
Apoptosis-inducing factor 1, mitochondrial (AIFM1) LDTP01687 16.26  LDD0492 
ATP synthase subunit beta, mitochondrial (ATP5F1B) LDTP02150 6.31  LDD0492 
ATP-dependent Clp protease proteolytic subunit, mitochondrial (CLPP) LDTP06618 27.40  LDD0492 
Beta-galactosidase (GLB1) LDTP02837 34.43  LDD0492 
Beta-hexosaminidase subunit beta (HEXB) LDTP02216 44.44  LDD0492 
Carnitine O-palmitoyltransferase 2, mitochondrial (CPT2) LDTP03257 36.36  LDD0492 
Cathepsin D (CTSD) LDTP02198 24.10  LDD0492 
Cytochrome b-c1 complex subunit 2, mitochondrial (UQCRC2) LDTP03189 15.67  LDD0492 
Cytochrome b5 type B (CYB5B) LDTP00697 17.54  LDD0492 
Cytochrome c oxidase subunit 2 (MT-CO2) LDTP01773 11.33  LDD0492 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 12.82  LDD0492 
Delta(24)-sterol reductase (DHCR24) LDTP06375 45.45  LDD0492 
Delta(3,5)-Delta(2,4)-dienoyl-CoA isomerase, mitochondrial (ECH1) LDTP05724 16.39  LDD0492 
DNA replication licensing factor MCM4 (MCM4) LDTP03680 4.54  LDD0492 
DNA replication licensing factor MCM6 (MCM6) LDTP06150 11.56  LDD0492 
E3 ubiquitin-protein ligase TRIM33 (TRIM33) LDTP13702 12.58  LDD0492 
Endothelin-converting enzyme 1 (ECE1) LDTP04008 15.87  LDD0492 
Epoxide hydrolase 1 (EPHX1) LDTP02175 7.38  LDD0492 
Exonuclease 1 (EXO1) LDTP13751 30.30  LDD0492 
Heme oxygenase 2 (HMOX2) LDTP03540 40.00  LDD0492 
Histidine--tRNA ligase, cytoplasmic (HARS1) LDTP02602 24.46  LDD0492 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 12.54  LDD0492 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 14.71  LDD0492 
Isoleucine--tRNA ligase, mitochondrial (IARS2) LDTP12588 10.43  LDD0492 
Lanosterol 14-alpha demethylase (CYP51A1) LDTP06648 16.95  LDD0492 
Lanosterol synthase (LSS) LDTP04183 11.30  LDD0492 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 15.15  LDD0492 
NAD(P) transhydrogenase, mitochondrial (NNT) LDTP05862 20.66  LDD0492 
Nicotinamide phosphoribosyltransferase (NAMPT) LDTP04051 25.97  LDD0492 
Presequence protease, mitochondrial (PITRM1) LDTP07003 38.10  LDD0492 
Probable serine carboxypeptidase CPVL (CPVL) LDTP15988 13.79  LDD0492 
Prostaglandin reductase 2 (PTGR2) LDTP08979 18.87  LDD0492 
Proteasome subunit beta type-2 (PSMB2) LDTP04285 13.13  LDD0492 
Proteasome subunit beta type-5 (PSMB5) LDTP03419 13.33  LDD0492 
Retinoid-inducible serine carboxypeptidase (SCPEP1) LDTP16032 21.51  LDD0492 
Ribosomal protein S6 kinase alpha-1 (RPS6KA1) LDTP06384 15.15  LDD0492 
Ribosomal protein S6 kinase alpha-3 (RPS6KA3) LDTP04471 15.75  LDD0492 
S-methyl-5'-thioadenosine phosphorylase (MTAP) LDTP05758 29.60  LDD0492 
Serine hydroxymethyltransferase, mitochondrial (SHMT2) LDTP03689 16.58  LDD0492 
Squalene synthase (FDFT1) LDTP03842 37.74  LDD0492 
Sterol-4-alpha-carboxylate 3-dehydrogenase, decarboxylating (NSDHL) LDTP06455 24.10  LDD0492 
Succinate dehydrogenase iron-sulfur subunit, mitochondrial (SDHB) LDTP03139 16.21  LDD0492 
Trifunctional enzyme subunit alpha, mitochondrial (HADHA) LDTP03912 11.77  LDD0492 
Ubiquitin thioesterase OTUB1 (OTUB1) LDTP10318 17.03  LDD0492 
Very-long-chain 3-oxoacyl-CoA reductase (HSD17B12) LDTP06901 29.55  LDD0492 
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⏷ Show the Full List of 46 Enzyme
13 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Lysosome membrane protein 2 (SCARB2) LDTP06034 37.74  LDD0492 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 9.30  LDD0492 
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 13.25  LDD0492 
Mpv17-like protein 2 (MPV17L2) LDTP14952 23.81  LDD0492 
Nucleoporin NDC1 (NDC1) LDTP11213 15.38  LDD0492 
Prosaposin (PSAP) LDTP02215 18.87  LDD0492 
Putative lipid scramblase CLPTM1 (CLPTM1) LDTP01745 21.28  LDD0492 
Scavenger receptor class B member 1 (SCARB1) LDTP09547 5.51  LDD0492 
Sigma intracellular receptor 2 (TMEM97) LDTP06945 10.00  LDD0492 
Tubulin beta-1 chain (TUBB1) LDTP11916 5.68  LDD0492 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 20.83  LDD0492 
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 15.50  LDD0492 
Voltage-dependent anion-selective channel protein 3 (VDAC3) LDTP13824 10.70  LDD0492 
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⏷ Show the Full List of 13 Transporter and channel
19 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Brain-specific angiogenesis inhibitor 1-associated protein 2 (BAIAP2) LDTP13755 30.77  LDD0492 
BTB/POZ domain-containing protein KCTD12 (KCTD12) LDTP15705 11.41  LDD0492 
Clustered mitochondria protein homolog (CLUH) LDTP14486 34.34  LDD0492 
Golgi apparatus protein 1 (GLG1) LDTP09920 6.58  LDD0492 
Golgi integral membrane protein 4 (GOLIM4) LDTP00281 33.33  LDD0492 
Junction plakoglobin (JUP) LDTP02756 71.43  LDD0492 
Mitochondrial antiviral-signaling protein (MAVS) LDTP08058 3.84  LDD0492 
Neudesin (NENF) LDTP13630 40.00  LDD0492 
Proteasome activator complex subunit 1 (PSME1) LDTP05484 17.00  LDD0492 
Protein LYRIC (MTDH) LDTP08224 18.69  LDD0492 
Protein unc-119 homolog B (UNC119B) LDTP00105 25.32  LDD0492 
Reticulon-4 (RTN4) LDTP12412 58.82  LDD0492 
TATA-binding protein-associated factor 2N (TAF15) LDTP09881 26.54  LDD0492 
Tetratricopeptide repeat protein 38 (TTC38) LDTP19372 74.07  LDD0492 
Tubulin beta chain (TUBB) LDTP02205 10.44  LDD0492 
Tubulin beta-2B chain (TUBB2B) LDTP11277 10.67  LDD0492 
Tubulin beta-3 chain (TUBB3) LDTP05904 10.94  LDD0492 
Tubulin beta-4B chain (TUBB4B) LDTP05076 11.51  LDD0492 
Tubulin beta-6 chain (TUBB6) LDTP11233 11.79  LDD0492 
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⏷ Show the Full List of 19 Other

Full Information of The Labelling Profiles of This Competitor

FFF probe3
 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 16
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  LDD0492  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.