Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0194
Competitor Name
Compound 37
Synonyms
AKOS008004087; Z44451305
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 389.4
Lipid-water partition coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C24H23NO4
IUPAC Name
1-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]benzo[f]chromen-3-one
Canonical SMILES
CN(CC1=C(C=C(C=C1)OC)OC)CC2=CC(=O)OC3=C2C4=CC=CC=C4C=C3
InChI
InChI=1S/C24H23NO4/c1-25(14-17-8-10-19(27-2)13-22(17)28-3)15-18-12-23(26)29-21-11-9-16-6-4-5-7-20(16)24(18)21/h4-13H,14-15H2,1-3H3
InChIKey
YTADYUKBHALWAR-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

45 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
3-ketodihydrosphingosine reductase (KDSR) LDTP05476 14.81  LDD0498 
Apoptosis-inducing factor 1, mitochondrial (AIFM1) LDTP01687 14.93  LDD0498 
ATP synthase subunit beta, mitochondrial (ATP5F1B) LDTP02150 5.36  LDD0498 
ATP-dependent Clp protease proteolytic subunit, mitochondrial (CLPP) LDTP06618 4.12  LDD0498 
Beta-galactosidase (GLB1) LDTP02837 10.35  LDD0498 
Beta-hexosaminidase subunit beta (HEXB) LDTP02216 29.41  LDD0498 
Carnitine O-palmitoyltransferase 2, mitochondrial (CPT2) LDTP03257 14.60  LDD0498 
Cathepsin D (CTSD) LDTP02198 18.87  LDD0498 
Cytochrome b-c1 complex subunit 2, mitochondrial (UQCRC2) LDTP03189 13.75  LDD0498 
Cytochrome b5 type B (CYB5B) LDTP00697 7.07  LDD0498 
Cytochrome c oxidase subunit 2 (MT-CO2) LDTP01773 12.43  LDD0498 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 9.30  LDD0498 
Delta(24)-sterol reductase (DHCR24) LDTP06375 14.39  LDD0498 
Delta(3,5)-Delta(2,4)-dienoyl-CoA isomerase, mitochondrial (ECH1) LDTP05724 15.75  LDD0498 
DNA replication licensing factor MCM4 (MCM4) LDTP03680 3.85  LDD0498 
DNA replication licensing factor MCM6 (MCM6) LDTP06150 10.99  LDD0498 
E3 ubiquitin-protein ligase TRIM33 (TRIM33) LDTP13702 15.50  LDD0498 
Endothelin-converting enzyme 1 (ECE1) LDTP04008 11.24  LDD0498 
Epoxide hydrolase 1 (EPHX1) LDTP02175 4.18  LDD0498 
Exonuclease 1 (EXO1) LDTP13751 11.43  LDD0498 
Heme oxygenase 2 (HMOX2) LDTP03540 11.17  LDD0498 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 10.30  LDD0498 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 14.49  LDD0498 
Isoleucine--tRNA ligase, mitochondrial (IARS2) LDTP12588 11.11  LDD0498 
Lanosterol 14-alpha demethylase (CYP51A1) LDTP06648 10.58  LDD0498 
Lanosterol synthase (LSS) LDTP04183 8.16  LDD0498 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 7.87  LDD0498 
NAD(P) transhydrogenase, mitochondrial (NNT) LDTP05862 16.70  LDD0498 
Nicotinamide phosphoribosyltransferase (NAMPT) LDTP04051 7.43  LDD0498 
Palmitoyl-protein thioesterase ABHD10, mitochondrial (ABHD10) LDTP12628 5.52  LDD0498 
Presequence protease, mitochondrial (PITRM1) LDTP07003 14.68  LDD0498 
Probable serine carboxypeptidase CPVL (CPVL) LDTP15988 11.30  LDD0498 
Prostaglandin reductase 2 (PTGR2) LDTP08979 14.93  LDD0498 
Proteasome subunit beta type-2 (PSMB2) LDTP04285 9.69  LDD0498 
Proteasome subunit beta type-5 (PSMB5) LDTP03419 11.70  LDD0498 
Retinoid-inducible serine carboxypeptidase (SCPEP1) LDTP16032 19.23  LDD0498 
Ribosomal protein S6 kinase alpha-1 (RPS6KA1) LDTP06384 14.81  LDD0498 
Ribosomal protein S6 kinase alpha-3 (RPS6KA3) LDTP04471 10.42  LDD0498 
S-methyl-5'-thioadenosine phosphorylase (MTAP) LDTP05758 14.96  LDD0498 
Serine hydroxymethyltransferase, mitochondrial (SHMT2) LDTP03689 7.18  LDD0498 
Squalene synthase (FDFT1) LDTP03842 7.19  LDD0498 
Succinate dehydrogenase iron-sulfur subunit, mitochondrial (SDHB) LDTP03139 13.10  LDD0498 
Trifunctional enzyme subunit alpha, mitochondrial (HADHA) LDTP03912 7.97  LDD0498 
Ubiquitin thioesterase OTUB1 (OTUB1) LDTP10318 6.37  LDD0498 
Very-long-chain 3-oxoacyl-CoA reductase (HSD17B12) LDTP06901 9.40  LDD0498 
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⏷ Show the Full List of 45 Enzyme
13 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Lysosome membrane protein 2 (SCARB2) LDTP06034 12.82  LDD0498 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 4.41  LDD0498 
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 10.36  LDD0498 
Mpv17-like protein 2 (MPV17L2) LDTP14952 8.30  LDD0498 
Nucleoporin NDC1 (NDC1) LDTP11213 11.24  LDD0498 
Prosaposin (PSAP) LDTP02215 18.52  LDD0498 
Putative lipid scramblase CLPTM1 (CLPTM1) LDTP01745 12.12  LDD0498 
Scavenger receptor class B member 1 (SCARB1) LDTP09547 5.85  LDD0498 
Sigma intracellular receptor 2 (TMEM97) LDTP06945 6.51  LDD0498 
Tubulin beta-1 chain (TUBB1) LDTP11916 8.92  LDD0498 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 14.60  LDD0498 
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 11.43  LDD0498 
Voltage-dependent anion-selective channel protein 3 (VDAC3) LDTP13824 9.93  LDD0498 
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⏷ Show the Full List of 13 Transporter and channel
12 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Clustered mitochondria protein homolog (CLUH) LDTP14486 5.69  LDD0498 
Golgi apparatus protein 1 (GLG1) LDTP09920 11.17  LDD0498 
Golgi integral membrane protein 4 (GOLIM4) LDTP00281 6.13  LDD0498 
Neudesin (NENF) LDTP13630 12.20  LDD0498 
Protein unc-119 homolog B (UNC119B) LDTP00105 10.58  LDD0498 
Reticulon-4 (RTN4) LDTP12412 42.55  LDD0498 
TATA-binding protein-associated factor 2N (TAF15) LDTP09881 8.39  LDD0498 
Tubulin beta chain (TUBB) LDTP02205 9.17  LDD0498 
Tubulin beta-2B chain (TUBB2B) LDTP11277 9.14  LDD0498 
Tubulin beta-3 chain (TUBB3) LDTP05904 9.24  LDD0498 
Tubulin beta-4B chain (TUBB4B) LDTP05076 9.42  LDD0498 
Tubulin beta-6 chain (TUBB6) LDTP11233 9.98  LDD0498 
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⏷ Show the Full List of 12 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 37
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  LDD0498  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.