Detailed information for compound 1508241

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.36 | Formula: C19H20O4
  • H donors: 0 H acceptors: 1 LogP: 3.58 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)/C(=C\c1ccccc1)/C(=O)C
  • InChi: 1S/C19H20O4/c1-13(20)16(10-14-8-6-5-7-9-14)15-11-17(21-2)19(23-4)18(12-15)22-3/h5-12H,1-4H3/b16-10-
  • InChiKey: HWZCODCXHRCUIZ-YBEGLDIGSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.006 0.0298 0.0774
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0207 0.0207
Trypanosoma brucei trypanothione reductase 0.0046 0.0207 0.0207
Trichomonas vaginalis chromobox protein, putative 0.0081 0.0444 0.2505
Brugia malayi Importin beta-1 subunit 0.0028 0.0083 0.0083
Brugia malayi hypothetical protein 0.0029 0.0091 0.0091
Echinococcus multilocularis peptidase Clp (S14 family) 0.006 0.0298 0.0298
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0128 0.0128
Echinococcus multilocularis phd:f box containing protein 0.0026 0.007 0.007
Echinococcus multilocularis neuropeptide s receptor 0.0548 0.3633 0.3633
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0128 0.0128
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0026 0.007 0.007
Brugia malayi Bromodomain containing protein 0.0034 0.0122 0.0122
Toxoplasma gondii thioredoxin reductase 0.0046 0.0207 0.404
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0016 0.0016
Onchocerca volvulus 0.0275 0.1773 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0026 0.007 0.0054
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0301 0.195 0.1937
Loa Loa (eye worm) hypothetical protein 0.0035 0.0128 0.0112
Echinococcus multilocularis lysine specific demethylase 6a 0.0026 0.007 0.007
Echinococcus multilocularis chromobox protein 1 0.0081 0.0444 0.0444
Loa Loa (eye worm) hypothetical protein 0.0029 0.0091 0.0075
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0091 0.0512 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0122 0.0106
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0026 0.007 0.007
Brugia malayi Probable ClpP-like protease 0.0091 0.0512 0.0512
Echinococcus multilocularis neuropeptide receptor A26 0.0548 0.3633 0.3633
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0282 0.1821 0.1808
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0048 0.0218 0.0218
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.0016 0.0016
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0091 0.1771
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0201 0.1132
Schistosoma mansoni hypothetical protein 0.0363 0.2371 0.2371
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0207 0.0207
Brugia malayi jmjC domain containing protein 0.0026 0.007 0.007
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0047 0.0264
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.0693 0.18
Echinococcus multilocularis lysine specific demethylase 5A 0.0099 0.0564 0.0564
Schistosoma mansoni peptidase Clp (S14 family) 0.0091 0.0512 0.0512
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0091 0.1771
Schistosoma mansoni chromobox protein 0.0081 0.0444 0.0444
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0047 0.0264
Echinococcus multilocularis geminin 0.0363 0.2371 0.2371
Echinococcus multilocularis jumonji domain containing 1A 0.0026 0.007 0.007
Echinococcus multilocularis JmjC domain containing protein 4 0.0026 0.007 0.007
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0207 0.0191
Brugia malayi follicle stimulating hormone receptor 0.0282 0.1821 0.1821
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.0377 0.0377
Mycobacterium tuberculosis Probable reductase 0.0106 0.0612 0.1591
Schistosoma mansoni phosphatidylserine receptor 0.0026 0.007 0.007
Loa Loa (eye worm) jmjC domain-containing protein 0.0026 0.007 0.0054
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.0016 0.0311
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0016 0.0016
Trichomonas vaginalis chromobox protein, putative 0.0049 0.0224 0.1265
Loa Loa (eye worm) hypothetical protein 0.0091 0.0512 0.0497
Brugia malayi Pre-SET motif family protein 0.0242 0.1544 0.1544
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0242 0.1544 0.1531
Loa Loa (eye worm) hypothetical protein 0.0045 0.0201 0.0185
Loa Loa (eye worm) jmjC domain-containing protein 0.0099 0.0564 0.0549
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0207 0.0537
Schistosoma mansoni jumonji/arid domain-containing protein 0.0099 0.0564 0.0564
Loa Loa (eye worm) hypothetical protein 0.0026 0.007 0.0054
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0377 0.098
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0377 0.0377
Loa Loa (eye worm) hypothetical protein 0.0327 0.2123 0.2111
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0016 0.0016
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0034 0.0122 0.0122
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0128 0.0128
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0016 0.0016
Schistosoma mansoni protein phosphatase 2C 0.0026 0.007 0.007
Toxoplasma gondii PHD-finger domain-containing protein 0.0034 0.0122 0.2384
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0016 0.0016
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0091 0.0512 0.133
Echinococcus multilocularis peregrin 0.0034 0.0122 0.0122
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0128 0.2493
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0091 0.0512 1
Brugia malayi glutathione reductase 0.0046 0.0207 0.0207
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.0016 0.0016
Onchocerca volvulus 0.0036 0.0134 0.007
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0091 0.1771
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0091 0.0512 0.0512
Giardia lamblia PHD finger protein 15 0.0034 0.0122 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0207 0.0207
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.0016 0.0016
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0091 0.0091
Echinococcus granulosus peregrin 0.0034 0.0122 0.0122
Echinococcus multilocularis PHD finger protein rhinoceros 0.0034 0.0122 0.0122
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0201 0.1132
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0091 0.0512 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0128 0.0128
Loa Loa (eye worm) hypothetical protein 0.0028 0.0083 0.0067
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.0016 0.0311
Loa Loa (eye worm) hypothetical protein 0.1472 0.9948 0.9948
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0091 0.0512 1
Schistosoma mansoni hypothetical protein 0.0034 0.0122 0.0122
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0091 0.0091
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.006 0.0298 0.0516
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0026 0.007 0.007
Trichomonas vaginalis set domain proteins, putative 0.0275 0.1773 1
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.0377 0.7366
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0026 0.007 0.1369
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0207 0.404
Schistosoma mansoni jumonji domain containing protein 0.0026 0.007 0.007
Echinococcus granulosus neuropeptide s receptor 0.0548 0.3633 0.3633
Brugia malayi chromobox protein homolog 3 0.0045 0.0201 0.0201
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0091 0.0512 0.0512
Brugia malayi jmjC domain containing protein 0.0099 0.0564 0.0564
Echinococcus multilocularis jumonji domain containing protein 0.0047 0.0213 0.0213
Mycobacterium ulcerans hypothetical protein 0.0579 0.3847 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0091 0.0512 0.1088
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.011 0.0621
Mycobacterium leprae Conserved hypothetical protein 0.0579 0.3847 1
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0083 0.1628
Echinococcus granulosus geminin 0.0363 0.2371 0.2371
Echinococcus multilocularis snurportin 1 0.0301 0.195 0.195
Plasmodium vivax glutathione reductase, putative 0.0046 0.0207 0.404
Schistosoma mansoni jumonji/arid domain-containing protein 0.0099 0.0564 0.0564
Plasmodium falciparum importin beta, putative 0.0028 0.0083 0.1628
Echinococcus granulosus lysine specific demethylase 6a 0.0026 0.007 0.007
Onchocerca volvulus 0.0048 0.0218 0.0583
Schistosoma mansoni importin beta-1 0.0028 0.0083 0.0083
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.0612 0.1591
Loa Loa (eye worm) hypothetical protein 0.0036 0.0134 0.0118
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0119 0.0119
Brugia malayi PHD-finger family protein 0.0034 0.0122 0.0122
Plasmodium vivax SET domain protein, putative 0.0035 0.0128 0.2493
Loa Loa (eye worm) jmjC domain-containing protein 0.007 0.0369 0.0353
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0031 0.0104 0.2041
Echinococcus granulosus chromobox protein 1 0.0081 0.0444 0.0444
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0377 0.098
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.0377 0.098
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0026 0.007 0.007
Brugia malayi jmjC domain containing protein 0.0169 0.1043 0.1043
Schistosoma mansoni hypothetical protein 0.0301 0.195 0.195
Schistosoma mansoni phd/f-box containing protein 0.0026 0.007 0.007
Echinococcus granulosus JmjC domain containing protein 4 0.0026 0.007 0.007
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0091 0.0512 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0047 0.0047
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0031 0.0104 0.2041
Echinococcus granulosus jumonji domain containing 1A 0.0026 0.007 0.007
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0031 0.0104 0.2041
Brugia malayi hypothetical protein 0.0019 0.002 0.002
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.0693 0.1572
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0047 0.0264
Plasmodium falciparum phd finger protein, putative 0.0034 0.0122 0.2384
Plasmodium vivax JmjC domain containing protein 0.0026 0.007 0.1369
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0091 0.1771
Brugia malayi Thioredoxin reductase 0.0046 0.0207 0.0207
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.0612 0.1591
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0.0016 0.0016
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.011 0.0621
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0026 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.1472 0.9948 0.9948
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.0612 0.1591
Leishmania major importin beta-1 subunit, putative 0.0023 0.0047 0.0047
Plasmodium vivax hypothetical protein, conserved 0.0034 0.0122 0.2384
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.0377 0.0377
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.0693 0.18
Trichomonas vaginalis chromobox protein, putative 0.0049 0.0224 0.1265
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0.0016 0.0041
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0169 0.1043 0.1043
Schistosoma mansoni hypothetical protein 0.0363 0.2371 0.2371
Echinococcus granulosus importin subunit beta 1 0.0028 0.0083 0.0083
Toxoplasma gondii PHD-finger domain-containing protein 0.0034 0.0122 0.2384
Leishmania major hypothetical protein, conserved 0.0029 0.0091 0.0091
Echinococcus granulosus lysine specific demethylase 5A 0.0099 0.0564 0.0564
Loa Loa (eye worm) hypothetical protein 0.0026 0.007 0.0054
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0026 0.007 0.1369
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0018 0.0016 0.0311
Loa Loa (eye worm) heterochromatin protein 1 0.0081 0.0444 0.0429
Echinococcus granulosus phd:f box containing protein 0.0026 0.007 0.007
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0.0016 0.0311
Brugia malayi Pre-SET motif family protein 0.0035 0.0128 0.0128
Echinococcus granulosus chromobox protein 1 0.0081 0.0444 0.0444
Mycobacterium tuberculosis Conserved hypothetical protein 0.0579 0.3847 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0034 0.0122 0.0122
Echinococcus granulosus jumonji domain containing protein 0.0047 0.0213 0.0213
Brugia malayi Heterochromatin protein 1 0.0081 0.0444 0.0444
Echinococcus granulosus smoothened 0.0334 0.217 0.217
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0016 0.0016
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0091 0.0512 1
Schistosoma mansoni chromobox protein 0.0081 0.0444 0.0444
Plasmodium falciparum JmjC domain-containing protein, putative 0.0026 0.007 0.1369
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0377 0.098
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0106 0.0612 0.1356
Brugia malayi jmjC domain containing protein 0.0026 0.007 0.007
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.0612 0.1591
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.0377 0.0377
Leishmania major trypanothione reductase 0.0046 0.0207 0.0207
Plasmodium falciparum glutathione reductase 0.0046 0.0207 0.404
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0091 0.0512 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0392 0.0377
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.006 0.0298 0.0774
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0169 0.1043 0.1043
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0128 0.0128
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0016 0.0016
Loa Loa (eye worm) jmjC domain-containing protein 0.0026 0.007 0.0054
Echinococcus multilocularis chromobox protein 1 0.0081 0.0444 0.0444
Echinococcus granulosus peptidase Clp S14 family 0.006 0.0298 0.0298
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0026 0.007 0.007
Brugia malayi jmjC domain containing protein 0.0026 0.007 0.007
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0016 0.0016
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.0612 0.1591
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0128 0.0128
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0091 0.0512 1
Echinococcus multilocularis smoothened 0.0334 0.217 0.217
Brugia malayi jmjC domain containing protein 0.0026 0.007 0.007
Brugia malayi RNA, U transporter 1 0.008 0.0439 0.0439
Loa Loa (eye worm) glutathione reductase 0.0046 0.0207 0.0191
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0049 0.0224 0.0619
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0083 0.0083
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0045 0.0201 0.0477
Loa Loa (eye worm) PHD-finger family protein 0.0034 0.0122 0.0106
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.0693 0.18
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0091 0.0091
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0083 0.0083
Leishmania major hypothetical protein, conserved 0.0026 0.007 0.007
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0091 0.0512 0.133
Echinococcus granulosus neuropeptide receptor A26 0.0548 0.3633 0.3633
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0016 0.0016
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0377 0.0377
Echinococcus granulosus snurportin 1 0.0301 0.195 0.195
Plasmodium vivax importin-beta 2, putative 0.0028 0.0083 0.1628
Schistosoma mansoni jumonji domain containing protein 0.0146 0.0887 0.0887
Brugia malayi isocitrate dehydrogenase 0.0018 0.0016 0.0016
Trichomonas vaginalis chromobox protein, putative 0.0081 0.0444 0.2505
Plasmodium falciparum thioredoxin reductase 0.0046 0.0207 0.404
Toxoplasma gondii hypothetical protein 0.0031 0.0104 0.2041
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0083 0.0083

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.4 uM Cytotoxicity against mouse L1210 cells by MTT assay ChEMBL. 21382720
IC50 (functional) = 25 uM Cytotoxicity against mouse B16 cells by MTT assay ChEMBL. 21382720

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 21382720

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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