Detailed information for compound 41931

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 712.844 | Formula: C34H36N10O4S2
  • H donors: 6 H acceptors: 5 LogP: 2.51 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(CNC(=O)CN1C(=O)C(NC(=O)Nc2cccc(c2)C)N=C(c2c1cccc2)c1ccccc1)NCCSCc1csc(n1)N=C(N)N
  • InChi: 1S/C34H36N10O4S2/c1-21-8-7-11-23(16-21)39-33(48)42-30-31(47)44(26-13-6-5-12-25(26)29(41-30)22-9-3-2-4-10-22)18-28(46)38-17-27(45)37-14-15-49-19-24-20-50-34(40-24)43-32(35)36/h2-13,16,20,30H,14-15,17-19H2,1H3,(H,37,45)(H,38,46)(H2,39,42,48)(H4,35,36,40,43)
  • InChiKey: HTNVOFNARQMQGV-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholecystokinin B receptor Starlite/ChEMBL No references
Mus musculus cholecystokinin B receptor Starlite/ChEMBL No references
Mus musculus cholecystokinin A receptor Starlite/ChEMBL No references
Rattus norvegicus Histamine H2 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Brugia malayi hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
Brugia malayi sulfakinin receptor protein Get druggable targets OG5_132882 All targets in OG5_132882

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Histamine H2 receptor   358 aa 302 aa 21.9 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Histamine H2 receptor   358 aa 368 aa 32.1 %
Onchocerca volvulus Histamine H2 receptor   358 aa 327 aa 25.1 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Histamine H2 receptor   358 aa 324 aa 27.8 %
Brugia malayi ORL1-like opioid receptor Histamine H2 receptor   358 aa 293 aa 24.6 %
Schistosoma mansoni peptide (allatostatin)-like receptor Histamine H2 receptor   358 aa 330 aa 23.6 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Histamine H2 receptor   358 aa 287 aa 23.0 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Histamine H2 receptor   358 aa 333 aa 24.6 %
Schistosoma mansoni adenoreceptor Histamine H2 receptor   358 aa 320 aa 27.8 %
Loa Loa (eye worm) neuropeptide F receptor Histamine H2 receptor   358 aa 290 aa 23.1 %
Loa Loa (eye worm) hypothetical protein Histamine H2 receptor   358 aa 334 aa 24.6 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Histamine H2 receptor   358 aa 307 aa 25.7 %
Echinococcus multilocularis allatostatin A receptor Histamine H2 receptor   358 aa 367 aa 22.3 %
Schistosoma mansoni neuropeptide F-like receptor Histamine H2 receptor   358 aa 293 aa 21.2 %
Echinococcus granulosus thyrotropin releasing hormone receptor Histamine H2 receptor   358 aa 343 aa 24.5 %
Brugia malayi GnHR receptor homolog Histamine H2 receptor   358 aa 291 aa 20.3 %
Echinococcus granulosus neuropeptide receptor Histamine H2 receptor   358 aa 291 aa 22.3 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Histamine H2 receptor   358 aa 302 aa 20.2 %
Onchocerca volvulus Histamine H2 receptor   358 aa 341 aa 32.3 %
Onchocerca volvulus Histamine H2 receptor   358 aa 372 aa 23.4 %
Onchocerca volvulus Cyclin-dependent kinase 20 homolog Histamine H2 receptor   358 aa 343 aa 21.6 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 Histamine H2 receptor   358 aa 308 aa 25.0 %
Schistosoma japonicum Rhodopsin, putative Histamine H2 receptor   358 aa 344 aa 22.1 %
Echinococcus granulosus allatostatin A receptor Histamine H2 receptor   358 aa 389 aa 22.4 %
Onchocerca volvulus Histamine H2 receptor   358 aa 301 aa 21.9 %
Schistosoma mansoni opsin-like receptor Histamine H2 receptor   358 aa 287 aa 22.3 %
Schistosoma mansoni biogenic amine (5HT) receptor Histamine H2 receptor   358 aa 390 aa 30.5 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Histamine H2 receptor   358 aa 327 aa 23.5 %
Onchocerca volvulus Histamine H2 receptor   358 aa 306 aa 21.6 %
Echinococcus multilocularis neuropeptide receptor Histamine H2 receptor   358 aa 297 aa 22.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0295 0.0635 0.4085
Brugia malayi sulfakinin receptor protein 0.0282 0.0599 0.3445
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0295 0.0635 0.2745
Schistosoma mansoni hypothetical protein 0.017 0.0287 0.0462
Echinococcus granulosus FTZ F1 alpha 0.0626 0.1555 1
Brugia malayi conserved hypotetical protein 0.0295 0.0635 0.3694
Loa Loa (eye worm) hypothetical protein 0.0295 0.0635 0.4085
Echinococcus granulosus Nuclear hormone receptor HR96 0.0295 0.0635 0.2745
Brugia malayi photoreceptor-specific nuclear receptor 0.0626 0.1555 1
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0203 0.0378 0.0208
Schistosoma mansoni CDGSH-type Zn finger-containing protein-like protein 0.0253 0.0519 0.1162
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0295 0.0635 0.2745
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0596 0.1471 0.132
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0626 0.1555 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0626 0.1555 0.4304
Echinococcus granulosus ecdysone induced protein 78C 0.0626 0.1555 1
Toxoplasma gondii chorismate synthase, putative 0.3663 1 1
Echinococcus granulosus cdgsh iron sulfur domain containing protein 0.0239 0.0479 0.1508
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0626 0.1555 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0331 0.0734 0.1815
Brugia malayi Amyloid A4 extracellular domain containing protein 0.0317 0.0694 0.4098
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0626 0.1555 1
Loa Loa (eye worm) hypothetical protein 0.0331 0.0734 0.4718
Loa Loa (eye worm) hypothetical protein 0.0295 0.0635 0.4085
Brugia malayi nuclear receptor NHR-88 0.0626 0.1555 1
Loa Loa (eye worm) hypothetical protein 0.0295 0.0635 0.4085
Brugia malayi orphan nuclear receptor NR2E1 0.0295 0.0635 0.3694
Echinococcus granulosus nuclear receptor nhr 48 0.0295 0.0635 0.2745
Loa Loa (eye worm) hypothetical protein 0.0295 0.0635 0.4085
Brugia malayi hypothetical protein 0.0282 0.0599 0.3445
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0626 0.1555 1
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.0332 0.0738 0.0574
Echinococcus multilocularis thyroid hormone receptor alpha 0.0626 0.1555 1
Loa Loa (eye worm) hypothetical protein 0.0295 0.0635 0.4085
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0626 0.1555 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0626 0.1555 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0331 0.0734 0.3522
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0626 0.1555 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0626 0.1555 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0554 0.1354 0.2531
Brugia malayi Nuclear hormone receptor-like 1 0.0626 0.1555 1
Loa Loa (eye worm) hypothetical protein 0.0626 0.1555 1
Brugia malayi nuclear receptor RXR 0.0295 0.0635 0.3694
Schistosoma mansoni steroid hormone receptor ad4bp 0.0626 0.1555 0.4304
Loa Loa (eye worm) hypothetical protein 0.0331 0.0734 0.4718
Schistosoma mansoni hypothetical protein 0.017 0.0287 0.0462
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0626 0.1555 0.4304
Loa Loa (eye worm) hypothetical protein 0.0626 0.1555 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0626 0.1555 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0626 0.1555 1
Brugia malayi hypothetical protein 0.0331 0.0734 0.4369
Loa Loa (eye worm) hypothetical protein 0.0295 0.0635 0.4085
Brugia malayi Nuclear hormone receptor-like 1 0.0331 0.0734 0.4369
Loa Loa (eye worm) hypothetical protein 0.0295 0.0635 0.4085
Brugia malayi Steroid receptor seven-up type 2 0.0626 0.1555 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0295 0.0635 0.4085
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0295 0.0635 0.2745
Brugia malayi hypothetical protein 0.0295 0.0635 0.3694
Loa Loa (eye worm) hypothetical protein 0.0626 0.1555 1
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0535 0.1301 0.7991
Brugia malayi tailless protein 0.0295 0.0635 0.3694
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0626 0.1555 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0295 0.0635 0.3694
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0626 0.1555 1
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0203 0.0378 0.0208
Loa Loa (eye worm) hypothetical protein 0.0295 0.0635 0.4085
Onchocerca volvulus 0.0295 0.0635 0.3694
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0295 0.0635 0.2745
Brugia malayi hypothetical protein 0.0295 0.0635 0.3694
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0203 0.0378 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0626 0.1555 1
Loa Loa (eye worm) hypothetical protein 0.0626 0.1555 1
Schistosoma mansoni 3-dehydroquinate synthase 0.0129 0.0174 0.0117
Loa Loa (eye worm) hypothetical protein 0.0331 0.0734 0.4718
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0331 0.0734 0.1815
Plasmodium falciparum chorismate synthase 0.3663 1 0.5
Brugia malayi nuclear hormone receptor 0.0626 0.1555 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0295 0.0635 0.2745
Loa Loa (eye worm) hypothetical protein 0.0626 0.1555 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0295 0.0635 0.3694
Brugia malayi ecdysone receptor 0.0295 0.0635 0.3694
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0626 0.1555 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0295 0.0635 0.2745
Schistosoma mansoni RAR-like nuclear receptor 0.0626 0.1555 0.4304
Brugia malayi ecdysteroid receptor 0.0626 0.1555 1
Brugia malayi Nuclear hormone receptor E75 0.0295 0.0635 0.3694
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0626 0.1555 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0295 0.0635 0.1516
Loa Loa (eye worm) DR-78 0.0295 0.0635 0.4085
Schistosoma mansoni nuclear hormone receptor 0.0626 0.1555 0.4304
Schistosoma mansoni thyroid hormone receptor 0.0626 0.1555 0.4304
Plasmodium vivax chorismate synthase 0.3663 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0626 0.1555 1
Schistosoma mansoni nuclear receptor 0.0295 0.0635 0.1516
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0626 0.1555 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0096 0.062
Loa Loa (eye worm) hypothetical protein 0.0331 0.0734 0.4718
Loa Loa (eye worm) hypothetical protein 0.0295 0.0635 0.4085
Brugia malayi Nuclear hormone receptor-like 1 0.0331 0.0734 0.4369
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0626 0.1555 1
Loa Loa (eye worm) hypothetical protein 0.0626 0.1555 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0295 0.0635 0.2745
Brugia malayi nuclear receptor NHR-67 0.0295 0.0635 0.3694
Loa Loa (eye worm) hypothetical protein 0.025 0.0508 0.3264
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0295 0.0635 0.2745
Brugia malayi hypothetical protein 0.0331 0.0734 0.4369
Echinococcus granulosus Nuclear hormone receptor HR96 0.0295 0.0635 0.2745
Schistosoma mansoni amine GPCR 0.1302 0.3435 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0626 0.1555 0.4304
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0626 0.1555 1
Mycobacterium tuberculosis Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase) 0.1806 0.4837 1
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0332 0.0738 0.1211
Brugia malayi nuclear receptor NHR-88 0.0295 0.0635 0.3694
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0626 0.1555 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0626 0.1555 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0331 0.0734 0.3522
Brugia malayi steroid hormone receptor 0.0626 0.1555 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0295 0.0635 0.3694
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0626 0.1555 1
Schistosoma mansoni zinc finger protein 0.0295 0.0635 0.1516
Onchocerca volvulus 0.0626 0.1555 1
Brugia malayi nuclear receptor RXR 0.0331 0.0734 0.4369
Echinococcus multilocularis FTZ F1 alpha 0.0626 0.1555 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0295 0.0635 0.1516
Echinococcus multilocularis cdgsh iron sulfur domain containing protein 0.0239 0.0479 0.1508
Onchocerca volvulus Bile acid receptor homolog 0.0626 0.1555 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0626 0.1555 1
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0332 0.0738 0.0574
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0626 0.1555 0.4304
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0295 0.0635 0.3694
Loa Loa (eye worm) hypothetical protein 0.0295 0.0635 0.4085
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0626 0.1555 1
Loa Loa (eye worm) hypothetical protein 0.0295 0.0635 0.4085
Onchocerca volvulus 0.0295 0.0635 0.3694
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0626 0.1555 1
Schistosoma mansoni nuclear receptor 0.0295 0.0635 0.1516
Mycobacterium leprae Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase). 0.1806 0.4837 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0295 0.0635 0.3694
Loa Loa (eye worm) steroid hormone receptor 0.0626 0.1555 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0596 0.1471 0.132
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0626 0.1555 0.4304
Loa Loa (eye worm) hypothetical protein 0.0626 0.1555 1
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0203 0.0378 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0626 0.1555 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0331 0.0734 0.4718
Brugia malayi nuclear hormone receptor 0.0295 0.0635 0.3694
Loa Loa (eye worm) hypothetical protein 0.0626 0.1555 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0626 0.1555 1
Schistosoma mansoni hypothetical protein 0.0253 0.0519 0.1162
Brugia malayi Nuclear hormone receptor E75 0.0295 0.0635 0.3694
Mycobacterium ulcerans chorismate synthase 0.3663 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0295 0.0635 0.4085
Loa Loa (eye worm) hypothetical protein 0.0331 0.0734 0.4718
Loa Loa (eye worm) nuclear hormone receptor 0.0295 0.0635 0.4085
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0626 0.1555 1
Schistosoma mansoni nuclear hormone receptor 0.0295 0.0635 0.1516
Loa Loa (eye worm) hypothetical protein 0.0295 0.0635 0.4085
Schistosoma mansoni nuclear receptor nhr-48 0.0295 0.0635 0.1516
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0626 0.1555 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0626 0.1555 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0626 0.1555 1
Schistosoma mansoni coup transcription factor 0.0626 0.1555 0.4304
Schistosoma mansoni retinoic acid receptor RXR 0.0626 0.1555 0.4304
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0626 0.1555 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0295 0.0635 0.2745
Loa Loa (eye worm) hypothetical protein 0.0134 0.0187 0.12
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0626 0.1555 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0626 0.1555 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0626 0.1555 0.4304
Schistosoma mansoni nuclear hormone receptor 0.0295 0.0635 0.1516
Loa Loa (eye worm) hypothetical protein 0.0282 0.0599 0.3852
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0626 0.1555 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0626 0.1555 1
Schistosoma mansoni thyroid hormone receptor 0.0626 0.1555 0.4304

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 370 nM Inhibitory activity against gastrin receptor ChEMBL. No reference
IC50 (binding) = 370 nM Inhibitory activity against gastrin receptor ChEMBL. No reference
IC50 (binding) = 760 nM Inhibitory activity against Cholecystokinin type A receptor ChEMBL. No reference
IC50 (binding) = 760 nM Inhibitory activity against Cholecystokinin type A receptor ChEMBL. No reference
IC50 (binding) = 6800 nM Inhibitory activity against Cholecystokinin type B receptor ChEMBL. No reference
IC50 (binding) = 6800 nM Inhibitory activity against Cholecystokinin type B receptor ChEMBL. No reference
Kd (functional) = 5.4 Antagonistic activity for inhibition of histamine H2 receptor from anesthetized rats ChEMBL. No reference
pA2 (functional) = 5.4 Antagonistic activity for inhibition of histamine H2 receptor from anesthetized rats ChEMBL. No reference
Ratio (binding) = 2.1 Ratio of IC50(gastrin) to IC50(CCK-A) ChEMBL. No reference
Ratio (binding) = 2.1 Ratio of IC50(gastrin) to IC50(CCK-A) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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