Detailed information for compound 155257

Basic information

Technical information
  • TDR Targets ID: 155257
  • Name: (2S)-2-[[(2S)-1-[(2S)-2-[[2-[[1-[[2-[[(2S)-2- [[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminom ethylideneamino)pentanoyl]amino]acetyl]amino] cyclohexanecarbonyl]amino]acetyl]amino]-3-hyd roxypropanoyl]pyrrolidine-2-carbonyl]amino]-3 -phenylpropanoic acid
  • MW: 873.011 | Formula: C40H64N12O10
  • H donors: 12 H acceptors: 10 LogP: -4.97 Rotable bonds: 32
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NC1(CCCCC1)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)CO)CCCN=C(N)N)N
  • InChi: 1S/C40H64N12O10/c41-18-8-5-13-26(42)33(56)49-27(14-9-19-45-39(43)44)34(57)46-23-32(55)51-40(16-6-2-7-17-40)38(62)47-22-31(54)48-29(24-53)36(59)52-20-10-15-30(52)35(58)50-28(37(60)61)21-25-11-3-1-4-12-25/h1,3-4,11-12,26-30,53H,2,5-10,13-24,41-42H2,(H,46,57)(H,47,62)(H,48,54)(H,49,56)(H,50,58)(H,51,55)(H,60,61)(H4,43,44,45)/t26-,27-,28-,29-,30-/m0/s1
  • InChiKey: DJKGJEBSFTYWEA-IIZANFQQSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[(2S)-1-[(2S)-2-[[2-[[1-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]cyclohexanecarbonyl]amino]acetyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoic acid
  • (2S)-2-[[[(2S)-1-[(2S)-2-[[2-[[[1-[[2-[[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-5-guanidino-1-oxopentyl]amino]-1-oxoethyl]amino]cyclohexyl]-oxomethyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-phenylpropanoic acid
  • (2S)-2-[[(2S)-1-[(2S)-2-[2-[[1-[2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]cyclohexyl]carbonylamino]ethanoylamino]-3-hydroxy-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
  • (2S)-2-[[(2S)-1-[(2S)-2-[[2-[[1-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]cyclohexanecarbonyl]amino]acetyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-3-phenyl-propionic acid
  • (2S)-2-[[(2S)-1-[(2S)-2-[[2-[[1-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]cyclohexanecarbonyl]amino]acetyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propionic acid
  • (2S)-2-[[(2S)-1-[(2S)-2-[2-[[1-[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethanoylamino]cyclohexyl]carbonylamino]ethanoylamino]-3-hydroxy-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid

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
Loa Loa (eye worm) RNA binding protein 0.0066 0.1769 0.2145
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0042 0.0925 0.1122
Onchocerca volvulus 0.0248 0.8244 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1769 0.2877
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.116 0.1407
Trypanosoma brucei PAB1-binding protein , putative 0.0079 0.2246 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0189 0.6148 0.7457
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0042 0.0925 0.0925
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0042 0.0925 0.1504
Mycobacterium tuberculosis Probable aminotransferase 0.0297 1 1
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0042 0.0925 0.0925
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1769 0.2877
Echinococcus multilocularis tar DNA binding protein 0.0066 0.1769 0.2877
Brugia malayi RNA binding protein 0.0066 0.1769 0.2145
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0049 0.116 0.1887
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.116 0.1407
Leishmania major hypothetical protein, conserved 0.0079 0.2246 1
Loa Loa (eye worm) hypothetical protein 0.0186 0.6039 0.7325
Schistosoma mansoni hypothetical protein 0.0106 0.3179 0.517
Brugia malayi latrophilin 2 splice variant baaae 0.0106 0.3179 0.3855
Plasmodium falciparum ornithine aminotransferase 0.0042 0.0925 0.4117
Loa Loa (eye worm) hypothetical protein 0.0154 0.4918 0.5965
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0042 0.0925 0.0925
Echinococcus granulosus ornithine aminotransferase 0.0042 0.0925 0.1504
Trypanosoma cruzi PAB1-binding protein , putative 0.0079 0.2246 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1769 0.2877
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0189 0.6148 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0036 0.0688 0.1119
Echinococcus granulosus Aminotransferase class III 0.0042 0.0925 0.1504
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.3846 0.4665
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1769 0.2877
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0189 0.6148 1
Schistosoma mansoni hypothetical protein 0.0049 0.116 0.1887
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0189 0.6148 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0036 0.0688 0.1119
Toxoplasma gondii LsmAD domain-containing protein 0.0079 0.2246 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0154 0.4918 0.5965
Loa Loa (eye worm) hypothetical protein 0.0049 0.116 0.1407
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1769 0.2877
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0189 0.6148 0.7457
Loa Loa (eye worm) hypothetical protein 0.0106 0.3179 0.3855
Loa Loa (eye worm) TAR-binding protein 0.0066 0.1769 0.2145
Trypanosoma cruzi PAB1-binding protein , putative 0.0079 0.2246 1
Plasmodium vivax ataxin-2 like protein, putative 0.0079 0.2246 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0154 0.4918 0.5965
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.1769 0.2145
Plasmodium vivax ornithine aminotransferase, putative 0.0042 0.0925 0.4117
Echinococcus granulosus GPCR family 2 0.0049 0.116 0.1887
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.1769 0.2145
Schistosoma mansoni hypothetical protein 0.0036 0.0688 0.1119
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0042 0.0925 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0189 0.6148 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0154 0.4918 0.5965
Loa Loa (eye worm) hypothetical protein 0.0079 0.2246 0.2724
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0049 0.116 0.1887
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0189 0.6148 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0042 0.0925 0.5
Brugia malayi Pax transcription factor protein 2 0.0248 0.8244 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0079 0.2246 1
Echinococcus multilocularis GPCR, family 2 0.0049 0.116 0.1887
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0189 0.6148 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0297 1 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0049 0.116 0.1887
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.3846 0.4665
Schistosoma mansoni hypothetical protein 0.0049 0.116 0.1887
Brugia malayi N-terminal motif family protein 0.0186 0.6039 0.7325
Brugia malayi hypothetical protein 0.0079 0.2246 0.2724
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0049 0.116 0.1887
Echinococcus multilocularis ornithine aminotransferase 0.0042 0.0925 0.1504
Mycobacterium ulcerans hypothetical protein 0.0297 1 1
Brugia malayi Latrophilin receptor protein 2 0.0049 0.116 0.1407
Schistosoma mansoni hypothetical protein 0.0049 0.116 0.1887
Echinococcus granulosus tar DNA binding protein 0.0066 0.1769 0.2877
Plasmodium falciparum ataxin-2 like protein, putative 0.0079 0.2246 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0042 0.0925 0.4117
Echinococcus multilocularis Aminotransferase class III 0.0042 0.0925 0.1504
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0297 1 1
Schistosoma mansoni hypothetical protein 0.0049 0.116 0.1887
Loa Loa (eye worm) pax transcription factor protein 2 0.0248 0.8244 1
Brugia malayi hypothetical protein 0.0051 0.1245 0.151
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0042 0.0925 0.0925
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0297 1 1
Brugia malayi MH2 domain containing protein 0.0124 0.3846 0.4665
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0189 0.6148 1
Brugia malayi TAR-binding protein 0.0066 0.1769 0.2145
Echinococcus multilocularis ornithine aminotransferase 0.0042 0.0925 0.1504

Activities

Activity type Activity value Assay description Source Reference
pD2 (functional) = 5.1 Agonistic activity against Bradykinin receptor B1 of rat ileum longitudinal smooth muscle ChEMBL. 11170638

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

1 literature reference was collected for this gene.

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