Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0195
Competitor Name
Compound 38
Synonyms
AKOS034354498; Z44557273
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 337.4
Lipid-water partition coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H23NO3
IUPAC Name
7,8-dimethyl-4-[[methyl(2-phenoxyethyl)amino]methyl]chromen-2-one
Canonical SMILES
CC1=C(C2=C(C=C1)C(=CC(=O)O2)CN(C)CCOC3=CC=CC=C3)C
InChI
InChI=1S/C21H23NO3/c1-15-9-10-19-17(13-20(23)25-21(19)16(15)2)14-22(3)11-12-24-18-7-5-4-6-8-18/h4-10,13H,11-12,14H2,1-3H3
InChIKey
STFGBQVVFRIJSL-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

41 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
3-ketodihydrosphingosine reductase (KDSR) LDTP05476 12.50  LDD0499 
Apoptosis-inducing factor 1, mitochondrial (AIFM1) LDTP01687 17.86  LDD0499 
ATP synthase subunit beta, mitochondrial (ATP5F1B) LDTP02150 7.10  LDD0499 
Carnitine O-palmitoyltransferase 2, mitochondrial (CPT2) LDTP03257 12.35  LDD0499 
Cathepsin D (CTSD) LDTP02198 28.17  LDD0499 
Cytochrome b-c1 complex subunit 2, mitochondrial (UQCRC2) LDTP03189 19.17  LDD0499 
Cytochrome b5 type B (CYB5B) LDTP00697 12.90  LDD0499 
Cytochrome c oxidase subunit 2 (MT-CO2) LDTP01773 13.90  LDD0499 
Delta(24)-sterol reductase (DHCR24) LDTP06375 15.75  LDD0499 
Delta(3,5)-Delta(2,4)-dienoyl-CoA isomerase, mitochondrial (ECH1) LDTP05724 9.80  LDD0499 
DNA replication licensing factor MCM4 (MCM4) LDTP03680 3.04  LDD0499 
DNA replication licensing factor MCM6 (MCM6) LDTP06150 8.16  LDD0499 
E3 ubiquitin-protein ligase TRIM33 (TRIM33) LDTP13702 19.23  LDD0499 
Endothelin-converting enzyme 1 (ECE1) LDTP04008 15.63  LDD0499 
Epoxide hydrolase 1 (EPHX1) LDTP02175 4.87  LDD0499 
Exonuclease 1 (EXO1) LDTP13751 8.85  LDD0499 
Heme oxygenase 2 (HMOX2) LDTP03540 14.08  LDD0499 
Histidine--tRNA ligase, cytoplasmic (HARS1) LDTP02602 7.19  LDD0499 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 6.59  LDD0499 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 16.26  LDD0499 
Isoleucine--tRNA ligase, mitochondrial (IARS2) LDTP12588 12.63  LDD0499 
Lanosterol 14-alpha demethylase (CYP51A1) LDTP06648 17.09  LDD0499 
Lanosterol synthase (LSS) LDTP04183 6.85  LDD0499 
Lysophospholipid acyltransferase 5 (LPCAT3) LDTP07504 4.28  LDD0499 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 13.99  LDD0499 
NAD(P) transhydrogenase, mitochondrial (NNT) LDTP05862 12.66  LDD0499 
Nicotinamide phosphoribosyltransferase (NAMPT) LDTP04051 3.88  LDD0499 
Palmitoyl-protein thioesterase ABHD10, mitochondrial (ABHD10) LDTP12628 3.78  LDD0499 
Presequence protease, mitochondrial (PITRM1) LDTP07003 15.69  LDD0499 
Probable serine carboxypeptidase CPVL (CPVL) LDTP15988 12.27  LDD0499 
Prostaglandin reductase 2 (PTGR2) LDTP08979 6.19  LDD0499 
Proteasome subunit beta type-2 (PSMB2) LDTP04285 7.17  LDD0499 
Proteasome subunit beta type-5 (PSMB5) LDTP03419 6.73  LDD0499 
Retinoid-inducible serine carboxypeptidase (SCPEP1) LDTP16032 26.67  LDD0499 
Ribosomal protein S6 kinase alpha-1 (RPS6KA1) LDTP06384 7.60  LDD0499 
Ribosomal protein S6 kinase alpha-3 (RPS6KA3) LDTP04471 7.43  LDD0499 
S-methyl-5'-thioadenosine phosphorylase (MTAP) LDTP05758 5.15  LDD0499 
Serine hydroxymethyltransferase, mitochondrial (SHMT2) LDTP03689 5.87  LDD0499 
Succinate dehydrogenase iron-sulfur subunit, mitochondrial (SDHB) LDTP03139 13.10  LDD0499 
Trifunctional enzyme subunit alpha, mitochondrial (HADHA) LDTP03912 11.77  LDD0499 
Very-long-chain 3-oxoacyl-CoA reductase (HSD17B12) LDTP06901 10.13  LDD0499 
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⏷ Show the Full List of 41 Enzyme
9 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 5.80  LDD0499 
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 12.42  LDD0499 
Nucleoporin NDC1 (NDC1) LDTP11213 14.18  LDD0499 
Prosaposin (PSAP) LDTP02215 20.62  LDD0499 
Putative lipid scramblase CLPTM1 (CLPTM1) LDTP01745 15.63  LDD0499 
Scavenger receptor class B member 1 (SCARB1) LDTP09547 5.26  LDD0499 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 21.74  LDD0499 
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 16.26  LDD0499 
Voltage-dependent anion-selective channel protein 3 (VDAC3) LDTP13824 12.82  LDD0499 
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⏷ Show the Full List of 9 Transporter and channel
15 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Brain-specific angiogenesis inhibitor 1-associated protein 2 (BAIAP2) LDTP13755 10.05  LDD0499 
BTB/POZ domain-containing protein KCTD12 (KCTD12) LDTP15705 4.77  LDD0499 
Clustered mitochondria protein homolog (CLUH) LDTP14486 4.60  LDD0499 
Dynactin subunit 2 (DCTN2) LDTP05922 10.93  LDD0499 
Golgi apparatus protein 1 (GLG1) LDTP09920 18.52  LDD0499 
Golgi integral membrane protein 4 (GOLIM4) LDTP00281 15.50  LDD0499 
Junction plakoglobin (JUP) LDTP02756 14.71  LDD0499 
Neudesin (NENF) LDTP13630 11.43  LDD0499 
Protein LYRIC (MTDH) LDTP08224 10.93  LDD0499 
TATA-binding protein-associated factor 2N (TAF15) LDTP09881 7.01  LDD0499 
Tubulin beta chain (TUBB) LDTP02205 6.90  LDD0499 
Tubulin beta-2B chain (TUBB2B) LDTP11277 7.03  LDD0499 
Tubulin beta-3 chain (TUBB3) LDTP05904 6.73  LDD0499 
Tubulin beta-4B chain (TUBB4B) LDTP05076 7.27  LDD0499 
Tubulin beta-6 chain (TUBB6) LDTP11233 7.21  LDD0499 
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⏷ Show the Full List of 15 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 38
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  LDD0499  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.