Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0181
Competitor Name
Compound 41
Synonyms
CHEMBL3461742; AKOS034415574; Z509397392
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 314.4
Lipid-water partition coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H18N2O2S
IUPAC Name
3-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]thiophene-2-carboxamide
Canonical SMILES
CC1=C(SC=C1)C(=O)NC(C)C2=CC3=C(C=C2)NC(=O)CC3
InChI
InChI=1S/C17H18N2O2S/c1-10-7-8-22-16(10)17(21)18-11(2)12-3-5-14-13(9-12)4-6-15(20)19-14/h3,5,7-9,11H,4,6H2,1-2H3,(H,18,21)(H,19,20)
InChIKey
CHEOYYPWQCEDHC-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 probe6
 Probe Info  		20 uM Human normal cells (HEK-293T) [1]

Target(s) List of this Competitor

27 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Adenosine kinase (ADK) LDTP04689 6.67  LDD0502 
Apoptosis-inducing factor 1, mitochondrial (AIFM1) LDTP01687 9.22  LDD0502 
ATP-dependent Clp protease proteolytic subunit, mitochondrial (CLPP) LDTP06618 5.63  LDD0502 
Carnitine O-palmitoyltransferase 2, mitochondrial (CPT2) LDTP03257 5.97  LDD0502 
Cathepsin D (CTSD) LDTP02198 10.64  LDD0502 
Cytochrome b-c1 complex subunit 2, mitochondrial (UQCRC2) LDTP03189 3.29  LDD0502 
Delta(3,5)-Delta(2,4)-dienoyl-CoA isomerase, mitochondrial (ECH1) LDTP05724 6.35  LDD0502 
DNA replication licensing factor MCM4 (MCM4) LDTP03680 4.56  LDD0502 
DNA replication licensing factor MCM6 (MCM6) LDTP06150 8.47  LDD0502 
E3 ubiquitin-protein ligase TRIM33 (TRIM33) LDTP13702 11.70  LDD0502 
Exonuclease 1 (EXO1) LDTP13751 5.39  LDD0502 
Heme oxygenase 2 (HMOX2) LDTP03540 7.27  LDD0502 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 6.05  LDD0502 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 6.10  LDD0502 
Isoleucine--tRNA ligase, mitochondrial (IARS2) LDTP12588 3.68  LDD0502 
Lanosterol 14-alpha demethylase (CYP51A1) LDTP06648 6.60  LDD0502 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 9.90  LDD0502 
NAD(P) transhydrogenase, mitochondrial (NNT) LDTP05862 4.53  LDD0502 
Nicotinamide phosphoribosyltransferase (NAMPT) LDTP04051 7.27  LDD0502 
Prostaglandin reductase 2 (PTGR2) LDTP08979 6.45  LDD0502 
Proteasome subunit beta type-2 (PSMB2) LDTP04285 3.92  LDD0502 
Proteasome subunit beta type-5 (PSMB5) LDTP03419 10.20  LDD0502 
Retinoid-inducible serine carboxypeptidase (SCPEP1) LDTP16032 9.51  LDD0502 
Ribosomal protein S6 kinase alpha-1 (RPS6KA1) LDTP06384 13.16  LDD0502 
Ribosomal protein S6 kinase alpha-3 (RPS6KA3) LDTP04471 5.91  LDD0502 
Squalene synthase (FDFT1) LDTP03842 10.10  LDD0502 
Ubiquitin thioesterase OTUB1 (OTUB1) LDTP10318 5.07  LDD0502 
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⏷ Show the Full List of 27 Enzyme
8 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Annexin A2 (ANXA2) LDTP02199 3.17  LDD0502 
Mpv17-like protein 2 (MPV17L2) LDTP14952 13.79  LDD0502 
Putative lipid scramblase CLPTM1 (CLPTM1) LDTP01745 12.82  LDD0502 
Scavenger receptor class B member 1 (SCARB1) LDTP09547 5.31  LDD0502 
Tubulin beta-1 chain (TUBB1) LDTP11916 6.62  LDD0502 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 8.44  LDD0502 
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 10.87  LDD0502 
Voltage-dependent anion-selective channel protein 3 (VDAC3) LDTP13824 4.27  LDD0502 
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⏷ Show the Full List of 8 Transporter and channel
11 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Bromodomain-containing protein 2 (BRD2) LDTP03322 6.43  LDD0502 
BTB/POZ domain-containing protein KCTD12 (KCTD12) LDTP15705 6.22  LDD0502 
Clustered mitochondria protein homolog (CLUH) LDTP14486 6.33  LDD0502 
Neudesin (NENF) LDTP13630 5.24  LDD0502 
TATA-binding protein-associated factor 2N (TAF15) LDTP09881 4.55  LDD0502 
Tubulin beta chain (TUBB) LDTP02205 8.24  LDD0502 
Tubulin beta-2B chain (TUBB2B) LDTP11277 8.06  LDD0502 
Tubulin beta-3 chain (TUBB3) LDTP05904 8.39  LDD0502 
Tubulin beta-4B chain (TUBB4B) LDTP05076 8.15  LDD0502 
Tubulin beta-6 chain (TUBB6) LDTP11233 7.47  LDD0502 
Tubulin beta-8 chain (TUBB8) LDTP06809 8.85  LDD0502 
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⏷ Show the Full List of 11 Other

Full Information of The Labelling Profiles of This Competitor

FFF probe6
 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 41
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  LDD0502  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.