Detailed information for compound 402133

Basic information

Technical information
  • TDR Targets ID: 402133
  • Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[( 2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hexadecan oyloxypropanoyl]amino]-5-(diaminomethylidenea mino)pentanoyl]amino]-3-methylbutanoyl]amino] -3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl ]pyrrolidine-2-carbonyl]amino]-3-phenylpropan oic acid
  • MW: 1284.59 | Formula: C66H101N13O13
  • H donors: 12 H acceptors: 13 LogP: 8.24 Rotable bonds: 52
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](C(=O)N[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)Cc1nc[nH]c1)C(C)C)Cc1ccc(cc1)O)C(C)C)CCCN=C(N)N)NC(=O)C
  • InChi: 1S/C66H101N13O13/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-29-55(82)92-40-53(72-44(6)80)60(85)73-49(27-23-34-70-66(67)68)58(83)77-56(42(2)3)62(87)74-50(36-46-30-32-48(81)33-31-46)59(84)78-57(43(4)5)63(88)75-51(38-47-39-69-41-71-47)64(89)79-35-24-28-54(79)61(86)76-52(65(90)91)37-45-25-20-19-21-26-45/h19-21,25-26,30-33,39,41-43,49-54,56-57,81H,7-18,22-24,27-29,34-38,40H2,1-6H3,(H,69,71)(H,72,80)(H,73,85)(H,74,87)(H,75,88)(H,76,86)(H,77,83)(H,78,84)(H,90,91)(H4,67,68,70)/t49-,50-,51-,52-,53-,54-,56-,57-/m0/s1
  • InChiKey: GAFOXACHWRJHSW-NGDPIIIVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hexadecanoyloxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoic acid
  • (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-1-oxo-3-(1-oxohexadecoxy)propyl]amino]-5-guanidino-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-phenylpropanoic acid
  • (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hexadecanoyloxy-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
  • (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hexadecanoyloxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]prolyl]amino]-3-phenyl-propionic acid
  • (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hexadecanoyloxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
  • (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hexadecanoyloxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoic acid
  • (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-1-oxo-3-(1-oxohexadecoxy)propyl]amino]-5-guanidino-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-(3H-imidazol-4-yl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-phenylpropanoic acid
  • (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hexadecanoyloxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propionic acid
  • (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hexadecanoyloxy-propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Angiotensin II type 1a (AT-1a) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 303 aa 25.4 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 317 aa 20.5 %
Schistosoma mansoni adenoreceptor Angiotensin II type 1a (AT-1a) receptor   359 aa 338 aa 23.4 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 339 aa 21.2 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II type 1a (AT-1a) receptor   359 aa 315 aa 21.0 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 349 aa 25.5 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 350 aa 26.6 %
Schistosoma japonicum Rhodopsin, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 355 aa 23.9 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 313 aa 24.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 325 aa 21.8 %
Echinococcus granulosus allatostatin A receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 350 aa 26.6 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 319 aa 24.5 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 314 aa 26.4 %
Loa Loa (eye worm) hypothetical protein Angiotensin II type 1a (AT-1a) receptor   359 aa 300 aa 28.0 %
Echinococcus granulosus neuropeptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 319 aa 24.1 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 308 aa 22.7 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 362 aa 24.3 %
Brugia malayi ORL1-like opioid receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 314 aa 20.4 %
Loa Loa (eye worm) hypothetical protein Angiotensin II type 1a (AT-1a) receptor   359 aa 329 aa 22.2 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 292 aa 25.7 %
Brugia malayi GnHR receptor homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 366 aa 20.8 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 350 aa 23.1 %
Echinococcus granulosus thyrotropin releasing hormone receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 329 aa 23.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 346 aa 24.9 %
Schistosoma mansoni opsin-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 299 aa 25.8 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 329 aa 22.8 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 403 aa 18.9 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 360 aa 22.2 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II type 1a (AT-1a) receptor   359 aa 315 aa 21.0 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 399 aa 25.1 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 381 aa 19.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 324 aa 24.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.007 0.051 0.0784
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.007 0.051 0.0784
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0064 0 0.5
Brugia malayi prolyl oligopeptidase family protein 0.014 0.6507 0.632
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0114 0.4241 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0064 0 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.007 0.051 0.0784
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.014 0.6507 0.632
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0181 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.007 0.051 0.0784
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0181 1 1
Trypanosoma cruzi prolyl endopeptidase 0.014 0.6507 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.014 0.6507 0.632
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0181 1 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0181 1 1
Echinococcus multilocularis prolyl endopeptidase 0.014 0.6507 0.632
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.014 0.6507 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0181 1 1
Toxoplasma gondii prolyl endopeptidase 0.014 0.6507 1
Echinococcus granulosus prolyl endopeptidase 0.014 0.6507 0.632
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.007 0.051 0.0784
Trypanosoma brucei prolyl endopeptidase 0.014 0.6507 1

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 6.31 Dissociation constant for [125 I] Ang binding to type 1 Angiotensin II receptorof bovine adrenocortical membranes ChEMBL. 9379447
pD2 (functional) < 5.5 Negative log of the dose of agonist that produces half-maximal contraction on rabbit aorta ChEMBL. 9379447
pKd (binding) = 6.31 Dissociation constant for [125 I] Ang binding to type 1 Angiotensin II receptorof bovine adrenocortical membranes ChEMBL. 9379447
RA (binding) = 1.17 Relative affinity for type 1 Angiotensin II receptor of bovine adrenocortical membranes compared to angiotensin ChEMBL. 9379447
RA (binding) = 1.17 Relative affinity for type 1 Angiotensin II receptor of bovine adrenocortical membranes compared to angiotensin ChEMBL. 9379447

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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