Detailed information for compound 1414457

Basic information

Technical information
  • TDR Targets ID: 1414457
  • Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]s ulfanylbenzoic acid
  • MW: 331.343 | Formula: C16H13NO5S
  • H donors: 2 H acceptors: 3 LogP: 2.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc2c(c1)OCO2)CSc1ccccc1C(=O)O
  • InChi: 1S/C16H13NO5S/c18-15(8-23-14-4-2-1-3-11(14)16(19)20)17-10-5-6-12-13(7-10)22-9-21-12/h1-7H,8-9H2,(H,17,18)(H,19,20)
  • InChiKey: MJZMXHYGQLJXMG-UHFFFAOYSA-N  


Substructure search Similarity search

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Synonyms

  • 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl]sulfanylbenzoic acid
  • 2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]thio]benzoic acid
  • 2-[[2-(1,3-benzodioxol-5-ylamino)-2-keto-ethyl]thio]benzoic acid
  • T5300402

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Photinus pyralis Luciferin 4-monooxygenase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans acyl-CoA synthetase Get druggable targets OG5_126609 All targets in OG5_126609
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126609 All targets in OG5_126609
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium ulcerans acyl-CoA synthetase Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium ulcerans fatty-acid-CoA ligase Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania major 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Entamoeba histolytica acyl-CoA synthetase, putative Get druggable targets OG5_126609 All targets in OG5_126609
Plasmodium vivax acyl-CoA synthetase, putative Get druggable targets OG5_126609 All targets in OG5_126609
Brugia malayi AMP-binding enzyme family protein Get druggable targets OG5_126609 All targets in OG5_126609
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania infantum 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania donovani 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium ulcerans long-chain fatty-acid CoA ligase Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania donovani 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania mexicana 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Onchocerca volvulus Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) Get druggable targets OG5_126609 All targets in OG5_126609
Plasmodium berghei acyl-CoA synthetase, putative Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania major 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania major 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania mexicana 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania infantum 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium ulcerans acyl-CoA synthetase Get druggable targets OG5_126609 All targets in OG5_126609
Plasmodium knowlesi acyl-CoA synthetase, putative Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania infantum 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania braziliensis 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania infantum 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania mexicana 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) Get druggable targets OG5_126609 All targets in OG5_126609
Entamoeba histolytica acyl-CoA synthetase, putative Get druggable targets OG5_126609 All targets in OG5_126609
Plasmodium falciparum acyl-CoA synthetase Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium ulcerans fatty-acid-CoA ligase Get druggable targets OG5_126609 All targets in OG5_126609
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase Get druggable targets OG5_126609 All targets in OG5_126609
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase Get druggable targets OG5_126609 All targets in OG5_126609
Brugia malayi AMP-binding enzyme family protein Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) Get druggable targets OG5_126609 All targets in OG5_126609
Brugia malayi AMP-binding enzyme family protein Get druggable targets OG5_126609 All targets in OG5_126609
Entamoeba histolytica acyl-coA synthetase, putative Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Plasmodium yoelii peroxisomal-coenzyme a synthetase Get druggable targets OG5_126609 All targets in OG5_126609
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126609 All targets in OG5_126609
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trichomonas vaginalis antibiotic synthetase, putative Luciferin 4-monooxygenase   550 aa 577 aa 22.2 %
Cryptosporidium hominis acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 460 aa 26.1 %
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD34 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) Luciferin 4-monooxygenase   550 aa 537 aa 20.9 %
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD32 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) Luciferin 4-monooxygenase   550 aa 442 aa 23.5 %
Mycobacterium ulcerans acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 497 aa 19.3 %
Cryptosporidium parvum acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 460 aa 25.7 %
Trichomonas vaginalis AMP dependent ligase, putative Luciferin 4-monooxygenase   550 aa 445 aa 26.1 %
Cryptosporidium hominis acetyl-CoenzymeA synthetase (acetate--coa ligase) (acyl-activating enzyme) Luciferin 4-monooxygenase   550 aa 549 aa 22.6 %
Trichomonas vaginalis AMP dependent CoA ligase, putative Luciferin 4-monooxygenase   550 aa 527 aa 25.0 %
Echinococcus multilocularis long chain fatty acid transport protein 4 Luciferin 4-monooxygenase   550 aa 476 aa 22.3 %
Mycobacterium tuberculosis Probable fatty-acid-AMP ligase FadD21 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) Luciferin 4-monooxygenase   550 aa 586 aa 24.4 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 541 aa 21.4 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 541 aa 21.4 %
Mycobacterium tuberculosis Probable fatty-acid-AMP ligase FadD25 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) Luciferin 4-monooxygenase   550 aa 475 aa 21.1 %
Cryptosporidium parvum putative long chain fatty acyl CoA synthetase having a signal peptide Luciferin 4-monooxygenase   550 aa 472 aa 24.8 %
Dictyostelium discoideum AMP-dependent synthetase and ligase domain-containing protein Luciferin 4-monooxygenase   550 aa 531 aa 19.0 %
Mycobacterium ulcerans acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 601 aa 22.5 %
Leishmania braziliensis long chain fatty Acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 496 aa 22.8 %
Trichomonas vaginalis AMP dependent CoA ligase, putative Luciferin 4-monooxygenase   550 aa 524 aa 24.0 %
Dictyostelium discoideum fatty acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 501 aa 24.4 %
Candida albicans similar to S. cerevisiae FAA4 (YMR246W) long-chain fatty acid--CoA synthetase Luciferin 4-monooxygenase   550 aa 478 aa 23.4 %
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) Luciferin 4-monooxygenase   550 aa 505 aa 28.1 %
Mycobacterium leprae PROBABLE FATTY-ACID--CoA LIGASE FADD21 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) Luciferin 4-monooxygenase   550 aa 565 aa 22.8 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 542 aa 22.1 %
Dictyostelium discoideum AMP-dependent synthetase and ligase domain-containing protein Luciferin 4-monooxygenase   550 aa 550 aa 20.9 %
Leishmania mexicana acetyl-CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 559 aa 20.6 %
Candida albicans similar to S. cerevisiae ACS2 (YLR153C) acetyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 539 aa 22.1 %
Echinococcus granulosus long chain fatty acid coenzyme A ligase 5 Luciferin 4-monooxygenase   550 aa 458 aa 25.8 %
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD32 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase). Also shown to have acyl-ACP ligase activity. Luciferin 4-monooxygenase   550 aa 487 aa 22.4 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 541 aa 21.6 %
Echinococcus multilocularis long chain fatty acid coenzyme A ligase 1 Luciferin 4-monooxygenase   550 aa 459 aa 27.0 %
Mycobacterium leprae FATTY-ACID-CoA LIGASE FADD26 (FATTY-ACID-COA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) Luciferin 4-monooxygenase   550 aa 533 aa 22.7 %
Leishmania braziliensis acetyl-CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 596 aa 21.1 %
Trichomonas vaginalis AMP dependent ligase/synthetase, putative Luciferin 4-monooxygenase   550 aa 476 aa 23.5 %
Toxoplasma gondii type I fatty acid synthase, putative Luciferin 4-monooxygenase   550 aa 514 aa 19.8 %
Onchocerca volvulus Lysine-specific histone demethylase 1A homolog Luciferin 4-monooxygenase   550 aa 550 aa 22.5 %
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtF Luciferin 4-monooxygenase   550 aa 558 aa 20.1 %
Entamoeba histolytica acyl-CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 446 aa 22.0 %
Mycobacterium ulcerans fatty-acid-CoA ligase FadD9 Luciferin 4-monooxygenase   550 aa 463 aa 21.8 %
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative Luciferin 4-monooxygenase   550 aa 480 aa 21.5 %
Onchocerca volvulus Luciferin 4-monooxygenase   550 aa 487 aa 23.8 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 538 aa 21.8 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 542 aa 22.1 %
Mycobacterium ulcerans acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 582 aa 22.3 %
Trypanosoma cruzi fatty acyl CoA synthetase 2, putative Luciferin 4-monooxygenase   550 aa 495 aa 22.6 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 539 aa 19.1 %
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) Luciferin 4-monooxygenase   550 aa 509 aa 22.6 %
Mycobacterium ulcerans peptide synthetase Nrp (peptide synthase) Luciferin 4-monooxygenase   550 aa 535 aa 23.2 %
Mycobacterium leprae Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) Luciferin 4-monooxygenase   550 aa 461 aa 22.3 %
Trichomonas vaginalis antibiotic synthetase, putative Luciferin 4-monooxygenase   550 aa 581 aa 21.2 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 507 aa 20.9 %
Trypanosoma congolense fatty acyl CoA synthetase 2, putative Luciferin 4-monooxygenase   550 aa 500 aa 22.4 %
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase Luciferin 4-monooxygenase   550 aa 509 aa 21.8 %
Echinococcus granulosus long chain fatty acid coenzyme A ligase 1 Luciferin 4-monooxygenase   550 aa 452 aa 26.1 %
Leishmania braziliensis acetyl-CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 603 aa 22.6 %
Neospora caninum Short-chain dehydrogenase/reductase SDR, related Luciferin 4-monooxygenase   550 aa 518 aa 19.1 %
Schistosoma japonicum ko:K01897 long-chain fatty-acid-CoA ligase [EC6.2.1.3], putative Luciferin 4-monooxygenase   550 aa 541 aa 22.4 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 541 aa 21.6 %
Trichomonas vaginalis AMP dependent ligase/synthetase, putative Luciferin 4-monooxygenase   550 aa 494 aa 24.3 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 542 aa 18.3 %
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase Luciferin 4-monooxygenase   550 aa 536 aa 24.4 %
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) Luciferin 4-monooxygenase   550 aa 480 aa 22.5 %
Theileria parva long-chain fatty acid CoA ligase, putative Luciferin 4-monooxygenase   550 aa 507 aa 23.5 %
Echinococcus multilocularis long chain fatty acid coenzyme A ligase 5 Luciferin 4-monooxygenase   550 aa 458 aa 25.5 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 535 aa 22.6 %
Echinococcus granulosus long chain fatty acid transport protein 4 Luciferin 4-monooxygenase   550 aa 476 aa 22.3 %
Brugia malayi AMP-binding enzyme family protein Luciferin 4-monooxygenase   550 aa 497 aa 24.7 %
Schistosoma mansoni FAA1 Long-chain-fatty-acid--CoA ligase 1 Luciferin 4-monooxygenase   550 aa 494 aa 26.3 %
Loa Loa (eye worm) AMP-binding enzyme family protein Luciferin 4-monooxygenase   550 aa 489 aa 23.3 %
Candida albicans similar to S. cerevisiae FAT1 (YBR041W) fatty acid transporter and very long-chain fatty acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 496 aa 24.2 %
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD28 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) Luciferin 4-monooxygenase   550 aa 504 aa 22.6 %
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD26 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) Luciferin 4-monooxygenase   550 aa 560 aa 21.4 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 538 aa 21.8 %
Neospora caninum acetyl-coenzyme a synthetase, putative Luciferin 4-monooxygenase   550 aa 549 aa 20.9 %
Toxoplasma gondii propionate-CoA ligase Luciferin 4-monooxygenase   550 aa 550 aa 21.1 %
Trichomonas vaginalis AMP dependent CoA ligase, putative Luciferin 4-monooxygenase   550 aa 492 aa 23.6 %
Candida albicans similar to S. cerevisiae FAT1 (YBR041W) fatty acid transporter and very long-chain fatty acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 496 aa 24.2 %
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 Luciferin 4-monooxygenase   550 aa 493 aa 22.1 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 522 aa 19.9 %
Mycobacterium ulcerans acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 593 aa 22.1 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 576 aa 19.8 %
Candida albicans similar to S. cerevisiae ACS2 (YLR153C) acetyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 539 aa 22.1 %
Babesia bovis fatty acyl-CoA synthetase family protein Luciferin 4-monooxygenase   550 aa 461 aa 23.4 %
Mycobacterium tuberculosis Probable fatty-acid-AMP ligase FadD23 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) Luciferin 4-monooxygenase   550 aa 542 aa 23.8 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 535 aa 21.7 %
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD28 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) Luciferin 4-monooxygenase   550 aa 484 aa 20.5 %
Dictyostelium discoideum fatty acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 462 aa 23.8 %
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase FadD15 Luciferin 4-monooxygenase   550 aa 482 aa 24.3 %
Trypanosoma brucei fatty acyl CoA synthetase 3 Luciferin 4-monooxygenase   550 aa 491 aa 23.6 %
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative Luciferin 4-monooxygenase   550 aa 476 aa 20.8 %
Trypanosoma brucei gambiense fatty acyl CoA synthetase 4, putative Luciferin 4-monooxygenase   550 aa 497 aa 23.7 %
Trichomonas vaginalis AMP dependent ligase/synthetase, putative Luciferin 4-monooxygenase   550 aa 554 aa 24.4 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 499 aa 19.2 %
Trichomonas vaginalis AMP dependent ligase/synthetase, putative Luciferin 4-monooxygenase   550 aa 554 aa 22.9 %
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) Luciferin 4-monooxygenase   550 aa 493 aa 20.7 %
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein Luciferin 4-monooxygenase   550 aa 476 aa 22.5 %
Mycobacterium ulcerans non-ribosomal peptide synthetase Luciferin 4-monooxygenase   550 aa 541 aa 22.4 %
Trichomonas vaginalis AMP dependent ligase/synthetase, putative Luciferin 4-monooxygenase   550 aa 526 aa 22.4 %
Leishmania major long chain fatty Acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 482 aa 23.2 %
Dictyostelium discoideum AMP-dependent synthetase and ligase domain-containing protein Luciferin 4-monooxygenase   550 aa 545 aa 24.9 %
Trichomonas vaginalis long-chain-fatty-acid CoA ligase, putative Luciferin 4-monooxygenase   550 aa 466 aa 21.7 %
Leishmania braziliensis long-chain-fatty-acid-CoA ligase, putative Luciferin 4-monooxygenase   550 aa 504 aa 25.6 %
Mycobacterium leprae Probable long-chain-fatty-acid-CoA ligase FadD15 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) Luciferin 4-monooxygenase   550 aa 484 aa 23.3 %
Trypanosoma brucei gambiense fatty acyl CoA synthetase 3 Luciferin 4-monooxygenase   550 aa 491 aa 23.6 %
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD29 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) Luciferin 4-monooxygenase   550 aa 529 aa 22.3 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 542 aa 18.3 %
Mycobacterium ulcerans acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 530 aa 23.8 %
Mycobacterium ulcerans putative fatty-acid--CoA ligase Luciferin 4-monooxygenase   550 aa 576 aa 20.8 %
Trypanosoma cruzi fatty acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 480 aa 25.2 %
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase, FadD11 Luciferin 4-monooxygenase   550 aa 492 aa 24.6 %
Onchocerca volvulus Luciferin 4-monooxygenase   550 aa 502 aa 24.9 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 478 aa 21.1 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 463 aa 23.5 %
Mycobacterium tuberculosis Probable acyl-CoA ligase FadD31 (acyl-CoA synthetase) (acyl-CoA synthase) Luciferin 4-monooxygenase   550 aa 592 aa 20.4 %
Schistosoma japonicum ko:K08745 solute carrier family 27 (fatty acid transporter), member 1, putative Luciferin 4-monooxygenase   550 aa 501 aa 24.6 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 558 aa 20.4 %
Cryptosporidium parvum acetyl-coenzyme A synthetase Luciferin 4-monooxygenase   550 aa 545 aa 22.8 %
Leishmania infantum long chain fatty Acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 500 aa 23.4 %
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase FadD15 Luciferin 4-monooxygenase   550 aa 484 aa 26.0 %
Trypanosoma cruzi fatty acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 482 aa 24.7 %
Candida albicans similar to S. cerevisiae ACS2 (YLR153C) acetyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 543 aa 24.5 %
Mycobacterium ulcerans fatty-acid-CoA ligase FadD11 Luciferin 4-monooxygenase   550 aa 498 aa 23.5 %
Dictyostelium discoideum AMP-dependent synthetase and ligase domain-containing protein Luciferin 4-monooxygenase   550 aa 517 aa 24.8 %
Echinococcus multilocularis long chain fatty acid coenzyme A ligase 1 Luciferin 4-monooxygenase   550 aa 443 aa 26.4 %
Leishmania donovani long chain fatty Acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 500 aa 23.4 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 539 aa 19.1 %
Babesia bovis long-chain acyl-CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 445 aa 21.8 %
Mycobacterium tuberculosis Probable fatty-acid-AMP ligase FadD24 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) Luciferin 4-monooxygenase   550 aa 526 aa 21.9 %
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative Luciferin 4-monooxygenase   550 aa 494 aa 23.9 %
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtE Luciferin 4-monooxygenase   550 aa 502 aa 22.5 %
Schistosoma japonicum ko:K01897 long-chain fatty-acid-CoA ligase [EC6.2.1.3], putative Luciferin 4-monooxygenase   550 aa 466 aa 27.3 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 522 aa 19.9 %
Brugia malayi AMP-binding enzyme family protein Luciferin 4-monooxygenase   550 aa 544 aa 21.5 %
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD29 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) Luciferin 4-monooxygenase   550 aa 617 aa 22.2 %
Candida albicans similar to S. cerevisiae ACS2 (YLR153C) acetyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 543 aa 24.5 %
Onchocerca volvulus Matrilysin homolog Luciferin 4-monooxygenase   550 aa 466 aa 24.2 %
Trichomonas vaginalis long-chain-fatty-acid CoA ligase, putative Luciferin 4-monooxygenase   550 aa 490 aa 23.3 %
Dictyostelium discoideum acetyl-CoA ligase Luciferin 4-monooxygenase   550 aa 549 aa 22.2 %
Leishmania mexicana long chain fatty Acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 483 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi beta-lactamase family protein 0.0043 0.0572 0.0373
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0021 0.0029 0.0034
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.036 0.8354 0.5
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.0427 1 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0029 0.0207 0.0214
Mycobacterium ulcerans transcriptional regulator NrdR 0.0067 0.1149 0.1345
Mycobacterium leprae conserved hypothetical protein 0.0067 0.1149 0.1156
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.0207 0.0214
Loa Loa (eye worm) hypothetical protein 0.0043 0.0572 0.0545
Mycobacterium ulcerans lipase LipD 0.0043 0.0572 0.0652
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0572 0.0448
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0572 0.0685
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.036 0.8354 1
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0129 0.2685 0.3214
Brugia malayi beta-lactamase 0.0043 0.0572 0.0373
Loa Loa (eye worm) hypothetical protein 0.0043 0.0572 0.0545
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.0207 0.0214
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0572 0.0685
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0572 0.0685
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0029 0.0207 0.0247
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0572 0.0685
Loa Loa (eye worm) hypothetical protein 0.0029 0.0207 0.0179
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.0207 0.0214
Entamoeba histolytica acyl-CoA synthetase, putative 0.0029 0.0207 0.5
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.036 0.8354 1
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0572 0.0685
Loa Loa (eye worm) hypothetical protein 0.0029 0.0207 0.0179
Mycobacterium ulcerans beta-lactamase 0.0043 0.0572 0.0652
Leishmania major hypothetical protein, conserved 0.0043 0.0572 0.0373
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.036 0.8354 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0572 0.0545
Entamoeba histolytica acyl-coA synthetase, putative 0.0029 0.0207 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0572 0.0545
Entamoeba histolytica acyl-CoA synthetase, putative 0.0029 0.0207 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0572 0.0685
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.0427 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0572 0.0545
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.0427 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0275 0.6257 0.749
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.0427 1 1
Mycobacterium leprae Probable lipase LipE 0.0043 0.0572 0.0448
Mycobacterium tuberculosis Conserved protein 0.0043 0.0572 0.0685
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0572 0.0652
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.0427 1 1
Chlamydia trachomatis transcriptional repressor NrdR 0.0067 0.1149 0.1123
Mycobacterium ulcerans hypothetical protein 0.0029 0.0207 0.0214
Mycobacterium ulcerans hypothetical protein 0.0043 0.0572 0.0652
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0572 0.0373
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.0427 1 1
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.0427 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.6335 0.7583
Mycobacterium tuberculosis Conserved protein 0.0043 0.0572 0.0685
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0029 0.0207 0.0214
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.0427 1 1
Brugia malayi beta-lactamase family protein 0.0043 0.0572 0.0373
Onchocerca volvulus 0.0043 0.0572 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0207 0.0179
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0029 0.0207 0.0214
Onchocerca volvulus 0.0043 0.0572 1
Mycobacterium ulcerans short chain dehydrogenase 0.0275 0.6257 0.7481
Loa Loa (eye worm) beta-lactamase 0.0043 0.0572 0.0545
Mycobacterium tuberculosis Probable transcriptional regulatory protein NrdR 0.0067 0.1149 0.1375
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.036 0.8354 1
Onchocerca volvulus 0.0043 0.0572 1
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0572 0.0685
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.0427 1 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.011 0.2218 0.1746
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.0427 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0029 0.0207 0.0247
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0572 0.0652
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0572 0.0545
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.0427 1 0.5
Mycobacterium tuberculosis Conserved protein 0.0043 0.0572 0.0685
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0572 0.0545
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0029 0.0207 0.0214
Loa Loa (eye worm) hypothetical protein 0.0043 0.0572 0.0545
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0427 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 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
Potency (functional) 19.0115 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 32.6427 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) 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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