Detailed information for compound 376497

Basic information

Technical information
  • TDR Targets ID: 376497
  • Name: (3S)-3-amino-4-[[(2S)-5-(diaminomethylideneam ino)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[( 2S)-2-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2 -yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol -5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxo butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopr opan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]ami no]-1-oxopentan-2-yl]amino]-4-oxobutanoic aci d
  • MW: 1032.15 | Formula: C49H69N13O12
  • H donors: 13 H acceptors: 13 LogP: -1.64 Rotable bonds: 36
    Rule of 5 violations (Lipinski): 4
  • SMILES: NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1[nH]cnc1)C(C)C)Cc1ccc(cc1)O)C(C)C)NC(=O)[C@H](CC(=O)O)N
  • InChi: 1S/C49H69N13O12/c1-26(2)39(60-42(67)33(12-8-18-54-49(51)52)56-41(66)32(50)23-38(64)65)45(70)57-34(20-29-14-16-31(63)17-15-29)43(68)61-40(27(3)4)46(71)58-35(22-30-24-53-25-55-30)47(72)62-19-9-13-37(62)44(69)59-36(48(73)74)21-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,63H,8-9,12-13,18-23,50H2,1-4H3,(H,53,55)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,61,68)(H,64,65)(H,73,74)(H4,51,52,54)/t32-,33-,34-,35-,36-,37-,39-,40-/m0/s1
  • InChiKey: NLPUTBDZNNXHCO-CGHBYZBKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3S)-3-amino-4-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-[(2S)-2-[[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]amino]-4-oxo-butanoic acid
  • (3S)-3-amino-4-[[(1S)-1-[[[(1S)-1-[[[(1S)-2-[[(1S)-1-[[[(1S)-2-[(2S)-2-[[[(1S)-1-benzyl-2-hydroxy-2-oxoethyl]amino]-oxomethyl]-1-pyrrolidinyl]-1-(1H-imidazol-5-ylmethyl)-2-oxoethyl]amino]-oxomethyl]-2-methylpropyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxoethyl]amino]-oxomethyl]-2-methylpropyl]amino]-oxomethyl]-4-guanidinobutyl]amino]-4-oxobutanoic acid
  • (3S)-3-azanyl-4-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-3-phenyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxo-propan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxo-propan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-1-oxo-pentan-2-yl]amino]-4-oxo-butanoic acid
  • (3S)-3-amino-4-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-[(2S)-2-[[(1S)-1-benzyl-2-hydroxy-2-keto-ethyl]carbamoyl]pyrrolidino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]amino]-4-keto-butyric acid
  • (3S)-3-amino-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
  • (3S)-3-amino-4-[[(1S)-4-guanidino-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-[(2S)-2-[[(1S)-2-hydroxy-2-oxo-1-(phenylmethyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-(3H-imidazol-4-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]butyl]amino]-4-oxo-butanoic acid
  • (3S)-3-amino-4-[[(1S)-4-guanidino-1-[[[(1S)-1-[[[(1S)-2-[[(1S)-1-[[[(1S)-2-[(2S)-2-[[[(1S)-2-hydroxy-2-oxo-1-(phenylmethyl)ethyl]amino]-oxomethyl]-1-pyrrolidinyl]-1-(3H-imidazol-4-ylmethyl)-2-oxoethyl]amino]-oxomethyl]-2-methylpropyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxoethyl]amino]-oxomethyl]-2-methylpropyl]amino]-oxomethyl]butyl]amino]-4-oxobutanoic acid
  • (3S)-3-amino-4-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-[(2S)-2-[[(1S)-1-(benzyl)-2-hydroxy-2-keto-ethyl]carbamoyl]pyrrolidin-1-yl]-1-(3H-imidazol-4-ylmethyl)-2-keto-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]amino]-4-keto-butyric acid
  • (3S)-3-amino-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-3-phenyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(3H-imidazol-4-yl)-1-oxo-propan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxo-propan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-1-oxo-pentan-2-yl]amino]-4-oxo-butanoic 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
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.1027 0.1027
Echinococcus granulosus purine nucleoside phosphorylase 0.0281 0.7158 1
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0281 0.7158 0.7158
Echinococcus granulosus purine nucleoside phosphorylase 0.0281 0.7158 1
Schistosoma mansoni purine nucleoside phosphorylase 0.0281 0.7158 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0281 0.7158 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0281 0.7158 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0281 0.7158 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0281 0.7158 1
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0281 0.7158 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0281 0.7158 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0281 0.7158 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0281 0.7158 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0281 0.7158 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0281 0.7158 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.1027 0.1027
Echinococcus multilocularis purine nucleoside phosphorylase 0.0281 0.7158 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0281 0.7158 1
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0281 0.7158 0.5
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0281 0.7158 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0281 0.7158 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0281 0.7158 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0281 0.7158 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.0281 0.7158 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 100 % Dose required to produce(to produce 25% maximal response) In vitro agonistic activity against angiotensin II in rabbit aorta ChEMBL. 3585907
Activity (functional) = 100 % Dose required to produce(to produce 25% maximal response) In vitro agonistic activity against angiotensin II in rat stomach ChEMBL. 3585907
EC50 (functional) = 2.5 nM Agonist efficacy assessed from contractile responses on rabbit aorta (AT1) ChEMBL. 8515427
IC50 (binding) = 1.02 nM In vitro binding affinity to the angiotensin II receptor, type 1 in rat liver ChEMBL. 8515427
IC50 (binding) = 2.5 nM In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus. ChEMBL. 8515427
Ki (binding) = 0.7 mM Inhibition of p60 src ChEMBL. 1479375

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

3 literature references were collected for this gene.

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