Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0196
Competitor Name
Compound 39
Synonyms
773866-17-4; 2-(7,8-Dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid; 7,8-DIHYDROXY-4-METHYLCOUMARIN-3-ACETIC ACID; 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid; (7,8-Dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-acetic acid; (7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid; TimTec1_006396; SCHEMBL2791744; QCYGFCYJOHAJMS-UHFFFAOYSA-N; HMS1552C16; YFB86617; BBL030100; MFCD03788880; STK991541; AKOS005174875; VS-09605; CS-0279858; EN300-302464; 2-(7,8-Dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)aceticacid; 2H-1-Benzopyran-3-acetic acid, 7,8-dihydroxy-4-methyl-2-oxo-
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 250.2
Lipid-water partition coefficient (xlogp) 0.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C12H10O6
IUPAC Name
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid
Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2O)O)CC(=O)O
InChI
InChI=1S/C12H10O6/c1-5-6-2-3-8(13)10(16)11(6)18-12(17)7(5)4-9(14)15/h2-3,13,16H,4H2,1H3,(H,14,15)
InChIKey
QCYGFCYJOHAJMS-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 10.05  LDD0496 
Adenosine kinase (ADK) LDTP04689 10.64  LDD0496 
Apoptosis-inducing factor 1, mitochondrial (AIFM1) LDTP01687 10.20  LDD0496 
ATP-dependent Clp protease proteolytic subunit, mitochondrial (CLPP) LDTP06618 9.13  LDD0496 
Beta-galactosidase (GLB1) LDTP02837 6.12  LDD0496 
Carnitine O-palmitoyltransferase 2, mitochondrial (CPT2) LDTP03257 9.13  LDD0496 
Cathepsin D (CTSD) LDTP02198 11.30  LDD0496 
Cytochrome b-c1 complex subunit 2, mitochondrial (UQCRC2) LDTP03189 7.40  LDD0496 
Cytochrome b5 type B (CYB5B) LDTP00697 9.80  LDD0496 
Cytochrome c oxidase subunit 2 (MT-CO2) LDTP01773 6.92  LDD0496 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 11.56  LDD0496 
Delta(24)-sterol reductase (DHCR24) LDTP06375 7.02  LDD0496 
Delta(3,5)-Delta(2,4)-dienoyl-CoA isomerase, mitochondrial (ECH1) LDTP05724 10.20  LDD0496 
DNA replication licensing factor MCM4 (MCM4) LDTP03680 3.50  LDD0496 
DNA replication licensing factor MCM6 (MCM6) LDTP06150 12.12  LDD0496 
E3 ubiquitin-protein ligase TRIM33 (TRIM33) LDTP13702 15.04  LDD0496 
Endothelin-converting enzyme 1 (ECE1) LDTP04008 14.49  LDD0496 
Epoxide hydrolase 1 (EPHX1) LDTP02175 10.00  LDD0496 
Exonuclease 1 (EXO1) LDTP13751 8.55  LDD0496 
Heme oxygenase 2 (HMOX2) LDTP03540 9.52  LDD0496 
Histidine--tRNA ligase, cytoplasmic (HARS1) LDTP02602 7.07  LDD0496 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 9.42  LDD0496 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 10.93  LDD0496 
Isoleucine--tRNA ligase, mitochondrial (IARS2) LDTP12588 5.56  LDD0496 
Lanosterol 14-alpha demethylase (CYP51A1) LDTP06648 8.51  LDD0496 
Lanosterol synthase (LSS) LDTP04183 10.87  LDD0496 
Lysophospholipid acyltransferase 5 (LPCAT3) LDTP07504 8.70  LDD0496 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 12.99  LDD0496 
NAD(P) transhydrogenase, mitochondrial (NNT) LDTP05862 5.10  LDD0496 
Nicotinamide phosphoribosyltransferase (NAMPT) LDTP04051 11.63  LDD0496 
Presequence protease, mitochondrial (PITRM1) LDTP07003 5.73  LDD0496 
Probable serine carboxypeptidase CPVL (CPVL) LDTP15988 10.42  LDD0496 
Prostaglandin reductase 2 (PTGR2) LDTP08979 13.16  LDD0496 
Proteasome subunit beta type-2 (PSMB2) LDTP04285 9.52  LDD0496 
Proteasome subunit beta type-5 (PSMB5) LDTP03419 12.74  LDD0496 
Retinoid-inducible serine carboxypeptidase (SCPEP1) LDTP16032 15.63  LDD0496 
Ribosomal protein S6 kinase alpha-1 (RPS6KA1) LDTP06384 10.99  LDD0496 
Ribosomal protein S6 kinase alpha-3 (RPS6KA3) LDTP04471 10.31  LDD0496 
S-methyl-5'-thioadenosine phosphorylase (MTAP) LDTP05758 6.97  LDD0496 
Serine hydroxymethyltransferase, mitochondrial (SHMT2) LDTP03689 5.60  LDD0496 
Sterol-4-alpha-carboxylate 3-dehydrogenase, decarboxylating (NSDHL) LDTP06455 8.13  LDD0496 
Succinate dehydrogenase iron-sulfur subunit, mitochondrial (SDHB) LDTP03139 7.24  LDD0496 
Trifunctional enzyme subunit alpha, mitochondrial (HADHA) LDTP03912 5.38  LDD0496 
Ubiquitin thioesterase OTUB1 (OTUB1) LDTP10318 7.89  LDD0496 
Very-long-chain 3-oxoacyl-CoA reductase (HSD17B12) LDTP06901 7.17  LDD0496 
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⏷ Show the Full List of 45 Enzyme
10 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Lysosome membrane protein 2 (SCARB2) LDTP06034 13.79  LDD0496 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 11.70  LDD0496 
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 8.97  LDD0496 
Mpv17-like protein 2 (MPV17L2) LDTP14952 9.57  LDD0496 
Prosaposin (PSAP) LDTP02215 9.80  LDD0496 
Putative lipid scramblase CLPTM1 (CLPTM1) LDTP01745 13.42  LDD0496 
Scavenger receptor class B member 1 (SCARB1) LDTP09547 8.85  LDD0496 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 11.43  LDD0496 
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 11.36  LDD0496 
Voltage-dependent anion-selective channel protein 3 (VDAC3) LDTP13824 6.45  LDD0496 
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⏷ Show the Full List of 10 Transporter and channel
14 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
BTB/POZ domain-containing protein KCTD12 (KCTD12) LDTP15705 7.06  LDD0496 
Clustered mitochondria protein homolog (CLUH) LDTP14486 10.22  LDD0496 
Dynactin subunit 2 (DCTN2) LDTP05922 9.22  LDD0496 
Neudesin (NENF) LDTP13630 11.11  LDD0496 
Proteasome activator complex subunit 1 (PSME1) LDTP05484 4.69  LDD0496 
Protein LYRIC (MTDH) LDTP08224 4.15  LDD0496 
Reticulon-4 (RTN4) LDTP12412 4.69  LDD0496 
TATA-binding protein-associated factor 2N (TAF15) LDTP09881 4.86  LDD0496 
Tetratricopeptide repeat protein 38 (TTC38) LDTP19372 14.08  LDD0496 
Tubulin beta chain (TUBB) LDTP02205 6.46  LDD0496 
Tubulin beta-2B chain (TUBB2B) LDTP11277 6.54  LDD0496 
Tubulin beta-3 chain (TUBB3) LDTP05904 6.85  LDD0496 
Tubulin beta-4B chain (TUBB4B) LDTP05076 6.98  LDD0496 
Tubulin beta-6 chain (TUBB6) LDTP11233 6.62  LDD0496 
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⏷ Show the Full List of 14 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 39
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  LDD0496  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.