Detailed information for compound 1234611

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.485 | Formula: C19H25N3O4S
  • H donors: 0 H acceptors: 4 LogP: 2.41 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1noc(c1C(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1C)C)C
  • InChi: 1S/C19H25N3O4S/c1-5-16-18(15(4)26-20-16)19(23)21-8-10-22(11-9-21)27(24,25)17-7-6-13(2)12-14(17)3/h6-7,12H,5,8-11H2,1-4H3
  • InChiKey: CNONSKDVZCFUIT-UHFFFAOYSA-N  


Substructure search Similarity search

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 bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae DIVALENT CATION-TRANSPORT INTEGRAL MEMBRANE PROTEIN MNTH (BRAMP) (MRAMP) 0.0067 0.0946 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.1969 0.1818
Plasmodium vivax metal transporter, putative 0.0108 0.2475 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0106 0.2388 0.2248
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0201 0.5886 1
Brugia malayi Bromodomain containing protein 0.0091 0.1819 0.1669
Schistosoma mansoni nuclear receptor nhr-48 0.0095 0.1969 0.271
Loa Loa (eye worm) hypothetical protein 0.0201 0.5886 0.5809
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0201 0.5886 1
Brugia malayi steroid hormone receptor 0.0201 0.5886 0.5811
Brugia malayi hypothetical protein 0.0106 0.2388 0.2248
Loa Loa (eye worm) nuclear hormone receptor 0.0095 0.1969 0.1818
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0201 0.5886 0.5809
Schistosoma mansoni steroid hormone receptor ad4bp 0.0201 0.5886 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.1969 0.1818
Brugia malayi photoreceptor-specific nuclear receptor 0.0201 0.5886 0.5811
Loa Loa (eye worm) hypothetical protein 0.0201 0.5886 0.5809
Schistosoma mansoni nuclear receptor 0.0095 0.1969 0.271
Echinococcus granulosus divalent metal transporter DMT1B 0.0108 0.2475 0.4131
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Loa Loa (eye worm) hypothetical protein 0.0201 0.5886 0.5809
Schistosoma mansoni thyroid hormone receptor 0.0201 0.5886 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.1969 0.1818
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0513 0.0754
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0201 0.5886 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.1136 0.1826
Schistosoma mansoni retinoic acid receptor RXR 0.0201 0.5886 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0513 0.0338
Brugia malayi nuclear receptor RXR 0.0095 0.1969 0.1821
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0201 0.5886 0.5811
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0513 0.0335
Loa Loa (eye worm) hypothetical protein 0.0095 0.1969 0.1818
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0201 0.5886 0.5811
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0201 0.5886 0.5811
Loa Loa (eye worm) hypothetical protein 0.0106 0.2388 0.2246
Brugia malayi Nuclear hormone receptor-like 1 0.0106 0.2388 0.2248
Echinococcus multilocularis ecdysone induced protein 78C 0.0201 0.5886 1
Brugia malayi hypothetical protein 0.0095 0.1969 0.1821
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0095 0.1969 0.3259
Schistosoma mansoni RAR-like nuclear receptor 0.0201 0.5886 1
Echinococcus granulosus FTZ F1 alpha 0.0201 0.5886 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0201 0.5886 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.1969 0.1818
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0201 0.5886 0.5809
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0201 0.5886 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0095 0.1969 0.3259
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0095 0.1969 0.3259
Echinococcus granulosus thyroid hormone receptor alpha 0.0095 0.1969 0.3259
Brugia malayi Nuclear hormone receptor E75 0.0095 0.1969 0.1821
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0201 0.5886 1
Echinococcus multilocularis divalent metal transporter DMT1B 0.0108 0.2475 0.4131
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0201 0.5886 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0201 0.5886 0.5811
Onchocerca volvulus 0.0201 0.5886 0.9633
Echinococcus multilocularis nuclear receptor nhr 48 0.0095 0.1969 0.3259
Echinococcus granulosus nuclear receptor nhr 48 0.0095 0.1969 0.3259
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0513 0.0754
Brugia malayi Nuclear hormone receptor E75 0.0095 0.1969 0.1821
Loa Loa (eye worm) DR-78 0.0095 0.1969 0.1818
Onchocerca volvulus Bile acid receptor homolog 0.0201 0.5886 0.9633
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0201 0.5886 0.5811
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0201 0.5886 0.5811
Loa Loa (eye worm) hypothetical protein 0.0095 0.1969 0.1818
Loa Loa (eye worm) hypothetical protein 0.0095 0.1969 0.1818
Loa Loa (eye worm) nuclear receptor NHR-67 0.0095 0.1969 0.1818
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0201 0.5886 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0106 0.2388 0.2246
Plasmodium falciparum transporter, putative 0.0108 0.2475 0.5
Loa Loa (eye worm) hypothetical protein 0.0201 0.5886 0.5809
Loa Loa (eye worm) hypothetical protein 0.0052 0.0375 0.0195
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0201 0.5886 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.1969 0.1818
Brugia malayi nuclear hormone receptor family member odr-7 0.0095 0.1969 0.1821
Loa Loa (eye worm) hypothetical protein 0.0095 0.1969 0.1818
Loa Loa (eye worm) hypothetical protein 0.0095 0.1969 0.1818
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0095 0.1969 0.3259
Loa Loa (eye worm) hypothetical protein 0.0106 0.2388 0.2246
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0201 0.5886 0.5811
Schistosoma mansoni coup transcription factor 0.0201 0.5886 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0201 0.5886 0.5809
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0095 0.1969 0.1818
Brugia malayi ecdysone receptor 0.0095 0.1969 0.1821
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0201 0.5886 0.5809
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0201 0.5886 1
Schistosoma mansoni nuclear hormone receptor 0.0095 0.1969 0.271
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0095 0.1969 0.1821
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0201 0.5886 1
Brugia malayi hypothetical protein 0.0106 0.2388 0.2248
Brugia malayi nuclear receptor NHR-88 0.0095 0.1969 0.1821
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0095 0.1969 0.3259
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0106 0.2388 0.349
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0201 0.5886 1
Schistosoma mansoni nuclear hormone receptor 0.0095 0.1969 0.271
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0201 0.5886 0.5809
Echinococcus granulosus Nuclear hormone receptor HR96 0.0095 0.1969 0.3259
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0201 0.5886 0.5811
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0201 0.5886 1
Toxoplasma gondii divalent metal transporter, putative 0.0108 0.2475 0.5
Mycobacterium tuberculosis Divalent cation-transport integral membrane protein MntH (BRAMP) (MRAMP) 0.0067 0.0946 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0201 0.5886 0.5811
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0201 0.5886 0.5809
Onchocerca volvulus Protein ultraspiracle homolog 0.0201 0.5886 0.9633
Loa Loa (eye worm) hypothetical protein 0.0085 0.1628 0.1471
Echinococcus granulosus Nuclear hormone receptor HR96 0.0095 0.1969 0.3259
Echinococcus multilocularis FTZ F1 alpha 0.0201 0.5886 1
Brugia malayi NRAMP-like transporter K11G12.4 0.0108 0.2475 0.2337
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0201 0.5886 0.9633
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 1 1
Brugia malayi tailless protein 0.0095 0.1969 0.1821
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0095 0.1969 0.3259
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0201 0.5886 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0106 0.2388 0.3981
Brugia malayi conserved hypotetical protein 0.0095 0.1969 0.1821
Loa Loa (eye worm) hypothetical protein 0.0108 0.2475 0.2335
Schistosoma mansoni nuclear hormone receptor 0.0201 0.5886 1
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.6443 0.1027
Loa Loa (eye worm) hypothetical protein 0.0201 0.5886 0.5809
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0201 0.5886 0.5811
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0201 0.5886 0.5811
Schistosoma mansoni thyroid hormone receptor 0.0201 0.5886 1
Loa Loa (eye worm) hypothetical protein 0.0201 0.5886 0.5809
Loa Loa (eye worm) hypothetical protein 0.0201 0.5886 0.5809
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.1136 0.1826
Brugia malayi nuclear receptor NHR-88 0.0201 0.5886 0.5811
Brugia malayi nuclear hormone receptor 0.0095 0.1969 0.1821
Echinococcus multilocularis thyroid hormone receptor alpha 0.0201 0.5886 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.1969 0.1818
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0201 0.5886 1
Echinococcus granulosus ecdysone induced protein 78C 0.0201 0.5886 1
Brugia malayi hypothetical protein 0.0095 0.1969 0.1821
Brugia malayi nuclear hormone receptor family member nhr-6 0.0095 0.1969 0.1821
Schistosoma mansoni zinc finger protein 0.0095 0.1969 0.271
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.6443 0.1027
Schistosoma mansoni divalent metal transporter DMT1B 0.0108 0.2475 0.3652
Loa Loa (eye worm) hypothetical protein 0.0095 0.1969 0.1818
Loa Loa (eye worm) hypothetical protein 0.0201 0.5886 0.5809
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0201 0.5886 0.5809
Loa Loa (eye worm) hypothetical protein 0.0106 0.2388 0.2246
Brugia malayi Nuclear hormone receptor-like 1 0.0201 0.5886 0.5811
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0201 0.5886 0.5811
Mycobacterium ulcerans manganese transport protein MntH 0.0108 0.2475 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0201 0.5886 0.5811
Loa Loa (eye worm) hypothetical protein 0.0106 0.2388 0.2246
Schistosoma mansoni divalent metal transporter DMT1B 0.0108 0.2475 0.3652
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Brugia malayi nuclear hormone receptor 0.0201 0.5886 0.5811
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.6035 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0201 0.5886 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0106 0.2388 0.349
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0201 0.5886 0.5811
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0201 0.5886 0.5809
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0095 0.1969 0.271
Brugia malayi nuclear receptor NHR-67 0.0095 0.1969 0.1821
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0513 0.0754
Brugia malayi ecdysteroid receptor 0.0201 0.5886 0.5811
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0201 0.5886 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.2475 0.2335
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0106 0.2388 0.3981
Loa Loa (eye worm) hypothetical protein 0.0095 0.1969 0.1818
Loa Loa (eye worm) hypothetical protein 0.0106 0.2388 0.2246
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0201 0.5886 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0095 0.1969 0.271
Schistosoma mansoni nuclear receptor 0.0095 0.1969 0.271
Brugia malayi nuclear receptor RXR 0.0106 0.2388 0.2248
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0095 0.1969 0.3259
Loa Loa (eye worm) hypothetical protein 0.0049 0.0289 0.0108
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0513 0.0754
Onchocerca volvulus Protein Malvolio homolog 0.0108 0.2475 0.1246
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0201 0.5886 1
Brugia malayi orphan nuclear receptor NR2E1 0.0095 0.1969 0.1821
Schistosoma mansoni bromodomain containing protein 0.0076 0.1296 0.1457

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 63.0957 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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