Detailed information for compound 1438912

Basic information

Technical information
  • TDR Targets ID: 1438912
  • Name: 2-[[2-[(4-methylbenzoyl)amino]benzoyl]amino]b utanedioic acid
  • MW: 370.356 | Formula: C19H18N2O6
  • H donors: 4 H acceptors: 6 LogP: 2.08 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CC(C(=O)O)NC(=O)c1ccccc1NC(=O)c1ccc(cc1)C
  • InChi: 1S/C19H18N2O6/c1-11-6-8-12(9-7-11)17(24)20-14-5-3-2-4-13(14)18(25)21-15(19(26)27)10-16(22)23/h2-9,15H,10H2,1H3,(H,20,24)(H,21,25)(H,22,23)(H,26,27)
  • InChiKey: ZDUAPBITOYKSRL-UHFFFAOYSA-N  


Substructure search Similarity search

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Synonyms

  • 2-[[[2-[[(4-methylphenyl)-oxomethyl]amino]phenyl]-oxomethyl]amino]butanedioic acid
  • 2-[[2-[(4-methylbenzoyl)amino]benzoyl]amino]succinic acid
  • 2-[[2-[(4-methylphenyl)carbonylamino]phenyl]carbonylamino]butanedioic acid
  • MLS000054799
  • SMR000060275
  • Oprea1_337065

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Photinus pyralis Luciferin 4-monooxygenase Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 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
Leishmania mexicana 4-coumarate:coa ligase-like protein 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
Plasmodium berghei acyl-CoA synthetase, putative 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
Leishmania mexicana 4-coumarate:coa ligase-like protein 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 chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 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 major 4-coumarate:coa ligase-like protein 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
Mycobacterium ulcerans 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
Entamoeba histolytica acyl-CoA synthetase, putative Get druggable targets OG5_126609 All targets in OG5_126609
Onchocerca volvulus Get druggable targets OG5_126609 All targets in OG5_126609
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Leishmania infantum 4-coumarate:coa ligase-like 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
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
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
Entamoeba histolytica acyl-coA synthetase, putative 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
Loa Loa (eye worm) hypothetical protein 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 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
Loa Loa (eye worm) hypothetical protein 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
Loa Loa (eye worm) hypothetical protein 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 hypothetical protein 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
Brugia malayi AMP-binding enzyme family 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
Plasmodium vivax 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
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
Mycobacterium ulcerans acyl-CoA synthetase 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
Plasmodium falciparum acyl-CoA synthetase 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
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
Brugia malayi AMP-binding enzyme family protein Get druggable targets OG5_126609 All targets in OG5_126609
Plasmodium yoelii peroxisomal-coenzyme a synthetase 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
Entamoeba histolytica acyl-CoA synthetase, putative 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
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 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
Schistosoma japonicum ko:K01897 long-chain fatty-acid-CoA ligase [EC6.2.1.3], putative Luciferin 4-monooxygenase   550 aa 541 aa 22.4 %
Trichomonas vaginalis AMP dependent ligase/synthetase, putative Luciferin 4-monooxygenase   550 aa 554 aa 22.9 %
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtF Luciferin 4-monooxygenase   550 aa 558 aa 20.1 %
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 %
Echinococcus multilocularis long chain fatty acid coenzyme A ligase 1 Luciferin 4-monooxygenase   550 aa 443 aa 26.4 %
Dictyostelium discoideum fatty acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 501 aa 24.4 %
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 %
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 %
Echinococcus granulosus long chain fatty acid coenzyme A ligase 5 Luciferin 4-monooxygenase   550 aa 458 aa 25.8 %
Brugia malayi AMP-binding enzyme family protein Luciferin 4-monooxygenase   550 aa 497 aa 24.7 %
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 %
Trichomonas vaginalis AMP dependent CoA ligase, putative Luciferin 4-monooxygenase   550 aa 492 aa 23.6 %
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative Luciferin 4-monooxygenase   550 aa 494 aa 23.9 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 542 aa 18.3 %
Trichomonas vaginalis AMP dependent ligase, putative Luciferin 4-monooxygenase   550 aa 445 aa 26.1 %
Mycobacterium ulcerans acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 582 aa 22.3 %
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase, FadD11 Luciferin 4-monooxygenase   550 aa 492 aa 24.6 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 542 aa 22.1 %
Cryptosporidium hominis acetyl-CoenzymeA synthetase (acetate--coa ligase) (acyl-activating enzyme) Luciferin 4-monooxygenase   550 aa 549 aa 22.6 %
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) Luciferin 4-monooxygenase   550 aa 509 aa 22.6 %
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase Luciferin 4-monooxygenase   550 aa 509 aa 21.8 %
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase FadD15 Luciferin 4-monooxygenase   550 aa 482 aa 24.3 %
Leishmania braziliensis long-chain-fatty-acid-CoA ligase, putative Luciferin 4-monooxygenase   550 aa 504 aa 25.6 %
Trichomonas vaginalis antibiotic synthetase, putative Luciferin 4-monooxygenase   550 aa 577 aa 22.2 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 558 aa 20.4 %
Onchocerca volvulus Luciferin 4-monooxygenase   550 aa 487 aa 23.8 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 522 aa 19.9 %
Trichomonas vaginalis AMP dependent ligase/synthetase, putative Luciferin 4-monooxygenase   550 aa 476 aa 23.5 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 541 aa 21.4 %
Neospora caninum acetyl-coenzyme a synthetase, putative Luciferin 4-monooxygenase   550 aa 549 aa 20.9 %
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein Luciferin 4-monooxygenase   550 aa 476 aa 22.5 %
Candida albicans similar to S. cerevisiae FAA4 (YMR246W) long-chain fatty acid--CoA synthetase Luciferin 4-monooxygenase   550 aa 478 aa 23.4 %
Trypanosoma brucei gambiense fatty acyl CoA synthetase 4, putative Luciferin 4-monooxygenase   550 aa 497 aa 23.7 %
Echinococcus granulosus long chain fatty acid transport protein 4 Luciferin 4-monooxygenase   550 aa 476 aa 22.3 %
Onchocerca volvulus Matrilysin homolog Luciferin 4-monooxygenase   550 aa 466 aa 24.2 %
Trypanosoma brucei gambiense fatty acyl CoA synthetase 3 Luciferin 4-monooxygenase   550 aa 491 aa 23.6 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 542 aa 22.1 %
Mycobacterium ulcerans acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 530 aa 23.8 %
Leishmania braziliensis acetyl-CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 603 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 535 aa 21.7 %
Onchocerca volvulus Luciferin 4-monooxygenase   550 aa 502 aa 24.9 %
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD29 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) Luciferin 4-monooxygenase   550 aa 617 aa 22.2 %
Dictyostelium discoideum AMP-dependent synthetase and ligase domain-containing protein Luciferin 4-monooxygenase   550 aa 531 aa 19.0 %
Theileria parva long-chain fatty acid CoA ligase, putative Luciferin 4-monooxygenase   550 aa 507 aa 23.5 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 538 aa 21.8 %
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 %
Trichomonas vaginalis AMP dependent CoA ligase, putative Luciferin 4-monooxygenase   550 aa 524 aa 24.0 %
Cryptosporidium parvum putative long chain fatty acyl CoA synthetase having a signal peptide Luciferin 4-monooxygenase   550 aa 472 aa 24.8 %
Mycobacterium ulcerans non-ribosomal peptide synthetase Luciferin 4-monooxygenase   550 aa 541 aa 22.4 %
Cryptosporidium parvum acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 460 aa 25.7 %
Candida albicans similar to S. cerevisiae ACS2 (YLR153C) acetyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 539 aa 22.1 %
Leishmania donovani long chain fatty Acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 500 aa 23.4 %
Mycobacterium ulcerans putative fatty-acid--CoA ligase Luciferin 4-monooxygenase   550 aa 576 aa 20.8 %
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 %
Trichomonas vaginalis AMP dependent ligase/synthetase, putative Luciferin 4-monooxygenase   550 aa 494 aa 24.3 %
Cryptosporidium parvum acetyl-coenzyme A synthetase Luciferin 4-monooxygenase   550 aa 545 aa 22.8 %
Leishmania major long chain fatty Acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 482 aa 23.2 %
Onchocerca volvulus Lysine-specific histone demethylase 1A homolog Luciferin 4-monooxygenase   550 aa 550 aa 22.5 %
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative Luciferin 4-monooxygenase   550 aa 476 aa 20.8 %
Candida albicans similar to S. cerevisiae ACS2 (YLR153C) acetyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 539 aa 22.1 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 478 aa 21.1 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 576 aa 19.8 %
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtE Luciferin 4-monooxygenase   550 aa 502 aa 22.5 %
Echinococcus multilocularis long chain fatty acid transport protein 4 Luciferin 4-monooxygenase   550 aa 476 aa 22.3 %
Mycobacterium ulcerans acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 593 aa 22.1 %
Mycobacterium ulcerans acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 497 aa 19.3 %
Brugia malayi AMP-binding enzyme family protein Luciferin 4-monooxygenase   550 aa 544 aa 21.5 %
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 %
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 %
Schistosoma mansoni FAA1 Long-chain-fatty-acid--CoA ligase 1 Luciferin 4-monooxygenase   550 aa 494 aa 26.3 %
Trichomonas vaginalis long-chain-fatty-acid CoA ligase, putative Luciferin 4-monooxygenase   550 aa 466 aa 21.7 %
Dictyostelium discoideum fatty acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 462 aa 23.8 %
Candida albicans similar to S. cerevisiae ACS2 (YLR153C) acetyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 543 aa 24.5 %
Cryptosporidium hominis acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 460 aa 26.1 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 535 aa 22.6 %
Dictyostelium discoideum AMP-dependent synthetase and ligase domain-containing protein Luciferin 4-monooxygenase   550 aa 550 aa 20.9 %
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 %
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 522 aa 19.9 %
Leishmania mexicana long chain fatty Acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 483 aa 23.8 %
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 541 aa 21.6 %
Trichomonas vaginalis AMP dependent ligase/synthetase, putative Luciferin 4-monooxygenase   550 aa 526 aa 22.4 %
Loa Loa (eye worm) AMP-binding enzyme family protein Luciferin 4-monooxygenase   550 aa 489 aa 23.3 %
Dictyostelium discoideum AMP-dependent synthetase and ligase domain-containing protein Luciferin 4-monooxygenase   550 aa 517 aa 24.8 %
Toxoplasma gondii propionate-CoA ligase Luciferin 4-monooxygenase   550 aa 550 aa 21.1 %
Echinococcus multilocularis long chain fatty acid coenzyme A ligase 1 Luciferin 4-monooxygenase   550 aa 459 aa 27.0 %
Echinococcus multilocularis long chain fatty acid coenzyme A ligase 5 Luciferin 4-monooxygenase   550 aa 458 aa 25.5 %
Trichomonas vaginalis antibiotic synthetase, putative Luciferin 4-monooxygenase   550 aa 581 aa 21.2 %
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 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 538 aa 21.8 %
Mycobacterium tuberculosis Probable acyl-CoA ligase FadD31 (acyl-CoA synthetase) (acyl-CoA synthase) Luciferin 4-monooxygenase   550 aa 592 aa 20.4 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 542 aa 18.3 %
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 %
Leishmania mexicana acetyl-CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 559 aa 20.6 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 499 aa 19.2 %
Neospora caninum Short-chain dehydrogenase/reductase SDR, related Luciferin 4-monooxygenase   550 aa 518 aa 19.1 %
Babesia bovis fatty acyl-CoA synthetase family protein Luciferin 4-monooxygenase   550 aa 461 aa 23.4 %
Trichomonas vaginalis AMP dependent CoA ligase, putative Luciferin 4-monooxygenase   550 aa 527 aa 25.0 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 541 aa 21.6 %
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD28 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) Luciferin 4-monooxygenase   550 aa 504 aa 22.6 %
Trypanosoma congolense fatty acyl CoA synthetase 2, putative Luciferin 4-monooxygenase   550 aa 500 aa 22.4 %
Mycobacterium ulcerans peptide synthetase Nrp (peptide synthase) Luciferin 4-monooxygenase   550 aa 535 aa 23.2 %
Schistosoma japonicum ko:K01897 long-chain fatty-acid-CoA ligase [EC6.2.1.3], putative Luciferin 4-monooxygenase   550 aa 466 aa 27.3 %
Trypanosoma brucei fatty acyl CoA synthetase 3 Luciferin 4-monooxygenase   550 aa 491 aa 23.6 %
Mycobacterium ulcerans fatty-acid-CoA ligase FadD9 Luciferin 4-monooxygenase   550 aa 463 aa 21.8 %
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase FadD15 Luciferin 4-monooxygenase   550 aa 484 aa 26.0 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 463 aa 23.5 %
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 Luciferin 4-monooxygenase   550 aa 493 aa 22.1 %
Candida albicans similar to S. cerevisiae ACS2 (YLR153C) acetyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 543 aa 24.5 %
Leishmania braziliensis long chain fatty Acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 496 aa 22.8 %
Dictyostelium discoideum acetyl-CoA ligase Luciferin 4-monooxygenase   550 aa 549 aa 22.2 %
Entamoeba histolytica acyl-CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 446 aa 22.0 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 539 aa 19.1 %
Dictyostelium discoideum AMP-dependent synthetase and ligase domain-containing protein Luciferin 4-monooxygenase   550 aa 545 aa 24.9 %
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative Luciferin 4-monooxygenase   550 aa 480 aa 21.5 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 539 aa 19.1 %
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 Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) Luciferin 4-monooxygenase   550 aa 505 aa 28.1 %
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 507 aa 20.9 %
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 %
Mycobacterium ulcerans fatty-acid-CoA ligase FadD11 Luciferin 4-monooxygenase   550 aa 498 aa 23.5 %
Schistosoma japonicum ko:K08745 solute carrier family 27 (fatty acid transporter), member 1, putative Luciferin 4-monooxygenase   550 aa 501 aa 24.6 %
Babesia bovis long-chain acyl-CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 445 aa 21.8 %
Leishmania infantum long chain fatty Acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 500 aa 23.4 %
Trichomonas vaginalis long-chain-fatty-acid CoA ligase, putative Luciferin 4-monooxygenase   550 aa 490 aa 23.3 %
Echinococcus granulosus long chain fatty acid coenzyme A ligase 1 Luciferin 4-monooxygenase   550 aa 452 aa 26.1 %
Toxoplasma gondii type I fatty acid synthase, putative Luciferin 4-monooxygenase   550 aa 514 aa 19.8 %
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 %
Mycobacterium leprae FATTY-ACID-CoA LIGASE FADD26 (FATTY-ACID-COA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) Luciferin 4-monooxygenase   550 aa 533 aa 22.7 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 541 aa 21.4 %
Mycobacterium ulcerans acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 601 aa 22.5 %
Leishmania braziliensis acetyl-CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 596 aa 21.1 %
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 %
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase Luciferin 4-monooxygenase   550 aa 536 aa 24.4 %
Trypanosoma cruzi fatty acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 480 aa 25.2 %
Trypanosoma cruzi fatty acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 482 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0739 0.4794 0.6222
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0387 0.2114 0.4026
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0786 0.5155 0.6696
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0235 0.0954 0.1177
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0786 0.5155 0.6696
Mycobacterium tuberculosis Polyketide synthase Pks2 0.074 0.4803 0.6233
Brugia malayi AMP-binding enzyme family protein 0.0722 0.4663 0.4306
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0238 0.0979 0.1209
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0434 0.2472 0.3171
Toxoplasma gondii type I fatty acid synthase, putative 0.0787 0.5164 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0739 0.4794 0.5918
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.059 0.3658 0.4305
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0192 0.0626 0.5
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1116 0.7669 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.048 0.2825 0.3634
Trichomonas vaginalis conserved hypothetical protein 0.023 0.0918 0.5
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0722 0.4663 0.605
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0786 0.5155 0.6696
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0192 0.0626 0.5
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0192 0.0626 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.1376 0.9647 1
Loa Loa (eye worm) hypothetical protein 0.0403 0.2237 0.2505
Mycobacterium ulcerans polyketide synthase Pks9 0.048 0.2825 0.3122
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.048 0.2825 0.3122
Mycobacterium tuberculosis Conserved protein 0.023 0.0918 0.1129
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0309 0.1518 0.1917
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0722 0.4663 0.5294
Loa Loa (eye worm) fatty acid synthase 0.0753 0.4903 0.557
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0739 0.4794 0.6222
Mycobacterium ulcerans Type I modular polyketide synthase 0.0739 0.4794 0.5918
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0192 0.0626 0.0652
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0739 0.4794 0.6222
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0187 0.0587 0.0695
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0495 0.2938 0.5641
Mycobacterium ulcerans Type I modular polyketide synthase 0.0739 0.4794 0.5918
Mycobacterium leprae Probable polyketide synthase Pks1 0.0786 0.5155 0.6696
Brugia malayi AMP-binding enzyme family protein 0.0236 0.0963 0.036
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0739 0.4794 0.6222
Brugia malayi Methyltransferase-like protein 4 0.023 0.0918 0.0312
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0786 0.5155 0.6696
Mycobacterium ulcerans thioesterase 0.0636 0.4012 0.4807
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.024 0.0993 0.1228
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0192 0.0626 1
Schistosoma mansoni methyltransferase-related 0.023 0.0918 1
Onchocerca volvulus 0.1337 0.935 0.9404
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.059 0.3658 0.4305
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0636 0.4012 0.5194
Mycobacterium ulcerans polyketide synthase MbtD 0.0235 0.0954 0.0466
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0192 0.0626 0.5
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0192 0.0626 1
Mycobacterium leprae Polyketide synthase Pks13 0.1116 0.7669 1
Leishmania major hypothetical protein, conserved 0.023 0.0918 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.6625 1
Loa Loa (eye worm) acyl carrier protein 0.0351 0.184 0.2049
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0739 0.4794 0.6222
Loa Loa (eye worm) hypothetical protein 0.1259 0.8756 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0786 0.5155 0.643
Toxoplasma gondii type I fatty acid synthase, putative 0.0543 0.3305 0.6359
Mycobacterium tuberculosis Hypothetical protein 0.023 0.0918 0.1129
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0548 0.3343 0.4316
Mycobacterium ulcerans thioesterase TesA 0.0636 0.4012 0.4807
Mycobacterium tuberculosis Probable thioesterase TesA 0.0636 0.4012 0.5194
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.074 0.4803 0.6233
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.059 0.3658 0.4729
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0192 0.0626 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.06 0.3735 0.483
Giardia lamblia Methyltransferase like 2 0.023 0.0918 0.5
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0192 0.0626 0.1112
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0786 0.5155 0.643
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0739 0.4794 0.5918
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0786 0.5155 0.6696
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0192 0.0626 0.5
Mycobacterium ulcerans fatty acid synthase Fas 0.024 0.0993 0.0521
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0739 0.4794 0.4446
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1116 0.7669 1
Mycobacterium ulcerans polyketide synthase 0.0739 0.4794 0.5918
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.024 0.0993 0.1228
Mycobacterium ulcerans polyketide synthase 0.0786 0.5155 0.643
Mycobacterium ulcerans polyketide synthase Pks13 0.1116 0.7669 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.2944 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.6891 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) 12.9953 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 15.1014 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)] ChEMBL. No reference
Potency (functional) 39.8107 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) 56.2341 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) 70.7946 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 75.6863 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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