Detailed information for compound 283694

Basic information

Technical information
  • TDR Targets ID: 283694
  • Name: (3S)-3-[[(2S)-2-[[1-[[(2S)-2-amino-3-(4-hydro xyphenyl)propanoyl]amino]cyclohexanecarbonyl] amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[ (2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1 -oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-y l]amino]-4-oxobutanoic acid
  • MW: 822.947 | Formula: C41H58N8O10
  • H donors: 10 H acceptors: 10 LogP: -0.49 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N)C(C)C)C(C)C)NC(=O)[C@@H](NC(=O)C1(CCCCC1)NC(=O)[C@H](Cc1ccc(cc1)O)N)Cc1ccccc1
  • InChi: 1S/C41H58N8O10/c1-23(2)33(38(57)44-22-31(43)51)48-39(58)34(24(3)4)47-37(56)30(21-32(52)53)45-36(55)29(20-25-11-7-5-8-12-25)46-40(59)41(17-9-6-10-18-41)49-35(54)28(42)19-26-13-15-27(50)16-14-26/h5,7-8,11-16,23-24,28-30,33-34,50H,6,9-10,17-22,42H2,1-4H3,(H2,43,51)(H,44,57)(H,45,55)(H,46,59)(H,47,56)(H,48,58)(H,49,54)(H,52,53)/t28-,29-,30-,33-,34-/m0/s1
  • InChiKey: UEVFYKFKEUHPLB-WDEDYMKJSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3S)-3-[[(2S)-2-[[1-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenyl-propanoyl]amino]-4-[[(1S)-1-[[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-4-oxo-butanoic acid
  • (3S)-3-[[(2S)-2-[[[1-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]cyclohexyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-[[(1S)-1-[[[(1S)-1-[[(2-amino-2-oxoethyl)amino]-oxomethyl]-2-methylpropyl]amino]-oxomethyl]-2-methylpropyl]amino]-4-oxobutanoic acid
  • (3S)-3-[[(2S)-2-[[1-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexyl]carbonylamino]-3-phenyl-propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-azanyl-2-oxo-ethyl)amino]-3-methyl-1-oxo-butan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-4-oxo-butanoic acid
  • (3S)-3-[[(2S)-2-[[1-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenyl-propanoyl]amino]-4-[[(1S)-1-[[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-4-keto-butyric acid
  • (3S)-3-[[(2S)-2-[[1-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexyl]carbonylamino]-3-phenyl-propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxo-ethyl)amino]-3-methyl-1-oxo-butan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-4-oxo-butanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Mu opioid receptor Starlite/ChEMBL References
Rattus norvegicus Delta opioid receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_139759 All targets in OG5_139759
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Delta opioid receptor   372 aa 386 aa 22.8 %
Onchocerca volvulus Delta opioid receptor   372 aa 349 aa 22.1 %
Onchocerca volvulus Delta opioid receptor   372 aa 316 aa 26.9 %
Brugia malayi ORL1-like opioid receptor Delta opioid receptor   372 aa 300 aa 24.7 %
Echinococcus granulosus allatostatin A receptor Delta opioid receptor   372 aa 302 aa 27.8 %
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Brugia malayi GnHR receptor homolog Delta opioid receptor   372 aa 313 aa 18.5 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.2 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Loa Loa (eye worm) neuropeptide F receptor Delta opioid receptor   372 aa 317 aa 23.3 %
Onchocerca volvulus Delta opioid receptor   372 aa 353 aa 21.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Delta opioid receptor   372 aa 366 aa 22.7 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Delta opioid receptor   372 aa 320 aa 25.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Delta opioid receptor   372 aa 315 aa 28.6 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Onchocerca volvulus Delta opioid receptor   372 aa 344 aa 22.1 %
Echinococcus multilocularis allatostatin A receptor Delta opioid receptor   372 aa 302 aa 28.5 %
Schistosoma mansoni peptide (allatostatin)-like receptor Delta opioid receptor   372 aa 353 aa 29.2 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Echinococcus granulosus thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0215 0.3214 0.6098
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0341 0.5258 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0278 0.0259
Schistosoma mansoni hypothetical protein 0.0037 0.032 0.0575
Schistosoma mansoni hypothetical protein 0.0034 0.0278 0.0493
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.0362 0.066
Loa Loa (eye worm) hypothetical protein 0.0034 0.0278 0.0369
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0018 0.0019 0.0005
Echinococcus multilocularis Protein lozenge 0.0057 0.0647 0.0629
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0341 0.5258 1
Echinococcus multilocularis muscleblind protein 0.0171 0.2503 0.2489
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0108 0.148 0.2066
Echinococcus granulosus muscleblind protein 0.0171 0.2503 0.2489
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0116 0.0191
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.032 0.0575
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0016 0.0031
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0068 0.0821 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0278 0.0259
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0278 0.0365
Onchocerca volvulus 0.0455 0.7102 1
Echinococcus multilocularis thymidylate synthase 0.0341 0.5258 0.5249
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0005
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0341 0.5258 1
Mycobacterium ulcerans thymidylate synthase 0.0341 0.5258 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.148 0.2066
Loa Loa (eye worm) hypothetical protein 0.0024 0.0116 0.0141
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0116 0.0136
Loa Loa (eye worm) acetyltransferase 0.0147 0.21 0.2941
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0018 0.0019 0.0005
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0116 0.0191
Brugia malayi hypothetical protein 0.0455 0.7102 1
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.1613 0.2254
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0162 0.2355 0.3458
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.0362 0.3493
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0068 0.0821 0.1371
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0341 0.5258 1
Schistosoma mansoni hypothetical protein 0.0034 0.0278 0.0493
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0116 0.0191
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0018 0.0019 0.0005
Loa Loa (eye worm) hypothetical protein 0.0171 0.2503 0.351
Loa Loa (eye worm) hypothetical protein 0.0171 0.2503 0.351
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.0421 0.0402
Loa Loa (eye worm) hypothetical protein 0.0024 0.0116 0.0141
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0215 0.3214 0.6098
Brugia malayi thymidylate synthase 0.0341 0.5258 0.7397
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0018 0.0019 0.0005
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0341 0.5258 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0116 0.0141
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0147 0.21 0.3971
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0116 0.0191
Brugia malayi hypothetical protein 0.0162 0.2355 0.3298
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0341 0.5258 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0116 0.0136
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.032 0.0302
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0068 0.0821 0.0803
Loa Loa (eye worm) steroid hormone receptor 0.0018 0.0019 0.0005
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0068 0.0821 0.1132
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0005
Schistosoma mansoni lozenge 0.0057 0.0647 0.1198
Entamoeba histolytica hypothetical protein 0.0037 0.032 0.29
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.0362 0.5
Echinococcus multilocularis GPCR, family 2 0.0034 0.0278 0.0259
Brugia malayi acetyltransferase, GNAT family protein 0.0147 0.21 0.2937
Mycobacterium tuberculosis Hypothetical protein 0.0162 0.2355 0.4479
Loa Loa (eye worm) hypothetical protein 0.0074 0.0924 0.1281
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0116 0.0221
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0116 0.0191
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0005
Entamoeba histolytica hypothetical protein 0.0037 0.032 0.29
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0278 0.0365
Echinococcus multilocularis muscleblind protein 1 0.0171 0.2503 0.2489
Schistosoma mansoni hypothetical protein 0.0034 0.0278 0.0493
Echinococcus granulosus hormone sensitive lipase 0.0215 0.3214 0.3201
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0341 0.5258 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0147 0.21 0.2085
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0068 0.0821 0.0803
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0108 0.148 0.2062
Mycobacterium ulcerans hypothetical protein 0.0024 0.0116 0.0191
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.032 0.0302
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0018 0.0019 0.0005
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.1613 0.2254
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0215 0.3214 0.6098
Loa Loa (eye worm) hypothetical protein 0.0215 0.3214 0.4513
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0116 0.0191
Entamoeba histolytica hypothetical protein 0.0037 0.032 0.29
Brugia malayi Calcitonin receptor-like protein seb-1 0.0108 0.148 0.2062
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0278 0.0259
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0005
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0341 0.5258 1
Echinococcus granulosus transcription factor Dp 1 0.0039 0.0358 0.0339
Loa Loa (eye worm) hypothetical protein 0.0455 0.7102 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0116 0.0191
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0005
Entamoeba histolytica hypothetical protein 0.0037 0.032 0.29
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0633 1 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0068 0.0821 0.1136
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0005
Echinococcus multilocularis hormone sensitive lipase 0.0215 0.3214 0.3201
Trichomonas vaginalis conserved hypothetical protein 0.0162 0.2355 1
Loa Loa (eye worm) thymidylate synthase 0.0341 0.5258 0.7398
Schistosoma mansoni hypothetical protein 0.0034 0.0278 0.0493
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0068 0.0821 0.153
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0278 0.0369
Onchocerca volvulus 0.0024 0.0116 0.0136
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0341 0.5258 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0278 0.0259
Onchocerca volvulus 0.0341 0.5258 0.7397
Brugia malayi hypothetical protein 0.0037 0.032 0.0425
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0005
Brugia malayi latrophilin 2 splice variant baaae 0.0074 0.0924 0.1277
Brugia malayi Muscleblind-like protein 0.0171 0.2503 0.3507
Loa Loa (eye worm) hypothetical protein 0.0455 0.7102 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0116 0.0136
Brugia malayi MH2 domain containing protein 0.0117 0.1613 0.225
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0116 0.0221
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0018 0.0019 0.0005
Loa Loa (eye worm) runx1 0.0057 0.0647 0.089
Echinococcus granulosus GPCR family 2 0.0034 0.0278 0.0259
Echinococcus multilocularis transcription factor Dp 1 0.0039 0.0358 0.0339
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0018 0.0019 0.0005
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.0421 0.0771
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0005
Echinococcus granulosus thymidylate synthase 0.0341 0.5258 0.5249
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0016 0.5
Schistosoma mansoni hypothetical protein 0.0074 0.0924 0.1726
Echinococcus granulosus histone acetyltransferase KAT2B 0.0142 0.2033 0.2018

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.48 nM Displacement of [3H]-DPDPE (0.63 nM) from Opioid receptor delta 1 ChEMBL. 8576920
Ki (binding) = 2.48 nM Displacement of [3H]-DPDPE (0.63 nM) from Opioid receptor delta 1 ChEMBL. 8576920
Ki (binding) = 3110 nM Displacement of [3H]-DAGO (1.28 nM) from Opioid receptor mu 1 ChEMBL. 8576920
Ki (binding) = 3110 nM Displacement of [3H]-DAGO (1.28 nM) from Opioid receptor mu 1 ChEMBL. 8576920

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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