Detailed information for compound 316742

Basic information

Technical information
  • TDR Targets ID: 316742
  • Name: (3R)-4-[[1-[[(2S)-4-amino-1-[2-[(4-nitro-2,1, 3-benzoxadiazol-7-yl)amino]ethylamino]-1,4-di oxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-o xo-3-[[4-(phosphonomethyl)phenyl]methyl]butan oic acid
  • MW: 746.662 | Formula: C31H39N8O12P
  • H donors: 8 H acceptors: 13 LogP: -1.13 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 4
  • SMILES: NC(=O)C[C@@H](C(=O)NCCNc1ccc(c2c1non2)[N+](=O)[O-])NC(=O)C1(CCCCC1)NC(=O)[C@H](Cc1ccc(cc1)CP(=O)(O)O)CC(=O)O
  • InChi: 1S/C31H39N8O12P/c32-24(40)16-22(29(44)34-13-12-33-21-8-9-23(39(46)47)27-26(21)37-51-38-27)35-30(45)31(10-2-1-3-11-31)36-28(43)20(15-25(41)42)14-18-4-6-19(7-5-18)17-52(48,49)50/h4-9,20,22,33H,1-3,10-17H2,(H2,32,40)(H,34,44)(H,35,45)(H,36,43)(H,41,42)(H2,48,49,50)/t20-,22+/m1/s1
  • InChiKey: LKYLLHOSMFJONU-IRLDBZIGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3R)-4-[[1-[[(1S)-3-amino-1-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylcarbamoyl]-3-oxo-propyl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
  • (3R)-4-[[1-[[[(1S)-3-amino-1-[[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]-oxomethyl]-3-oxopropyl]amino]-oxomethyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
  • (3R)-4-[[1-[[(2S)-4-azanyl-1-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]-1,4-dioxo-butan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
  • (3R)-4-[[1-[[(1S)-3-amino-3-keto-1-[2-[(7-nitrobenzofurazan-4-yl)amino]ethylcarbamoyl]propyl]carbamoyl]cyclohexyl]amino]-4-keto-3-[4-(phosphonomethyl)benzyl]butyric acid
  • (3R)-4-[[1-[[(2S)-4-amino-1-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]-1,4-dioxo-butan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens growth factor receptor-bound protein 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis growth factor receptor bound protein 2 Get druggable targets OG5_131257 All targets in OG5_131257
Loa Loa (eye worm) sex muscle abnormal protein 5 Get druggable targets OG5_131257 All targets in OG5_131257
Schistosoma japonicum ko:K04364 growth factor receptor-binding protein 2, putative Get druggable targets OG5_131257 All targets in OG5_131257
Echinococcus granulosus growth factor receptor bound protein 2 Get druggable targets OG5_131257 All targets in OG5_131257
Brugia malayi Sex muscle abnormal protein 5 Get druggable targets OG5_131257 All targets in OG5_131257
Schistosoma mansoni growth factor receptor-bound protein Get druggable targets OG5_131257 All targets in OG5_131257
Schistosoma mansoni growth factor receptor-bound protein Get druggable targets OG5_131257 All targets in OG5_131257
Schistosoma japonicum Growth factor receptor-bound protein 2, putative Get druggable targets OG5_131257 All targets in OG5_131257
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major hypothetical protein, conserved growth factor receptor-bound protein 2 217 aa 200 aa 23.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) steroid hormone receptor 0.01 0.0237 0.0243
Echinococcus multilocularis ecdysone induced protein 78C 0.01 0.0237 0.4734
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.01 0.0237 0.0243
Schistosoma mansoni thyroid hormone receptor 0.01 0.0237 0.3276
Loa Loa (eye worm) hypothetical protein 0.01 0.0237 0.0243
Loa Loa (eye worm) hypothetical protein 0.01 0.0237 0.0243
Brugia malayi nuclear hormone receptor 0.1985 0.9735 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.01 0.0237 0.0243
Brugia malayi Nuclear hormone receptor family member nhr-31 0.01 0.0237 0.0243
Brugia malayi photoreceptor-specific nuclear receptor 0.01 0.0237 0.0243
Schistosoma mansoni retinoid-x-receptor (RXR) 0.01 0.0237 0.3276
Brugia malayi Nuclear hormone receptor family member nhr-25 0.01 0.0237 0.0243
Schistosoma mansoni growth factor receptor-bound protein 0.0152 0.05 0.6919
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.01 0.0237 0.0243
Brugia malayi Nuclear hormone receptor family member nhr-3 0.01 0.0237 0.0243
Echinococcus granulosus ecdysone induced protein 78C 0.01 0.0237 0.3276
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.01 0.0237 0.4734
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0152 0.05 0.0514
Echinococcus granulosus nuclear receptor 2DBD gamma 0.01 0.0237 0.3276
Schistosoma mansoni growth factor receptor-bound protein 0.0152 0.05 0.6919
Schistosoma mansoni nuclear hormone receptor 0.01 0.0237 0.3276
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.01 0.0237 0.3276
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.01 0.0237 0.0243
Loa Loa (eye worm) hypothetical protein 0.01 0.0237 0.0243
Brugia malayi Nuclear hormone receptor family member nhr-49 0.01 0.0237 0.0243
Schistosoma mansoni thyroid hormone receptor 0.01 0.0237 0.3276
Schistosoma mansoni steroid hormone receptor ad4bp 0.01 0.0237 0.3276
Loa Loa (eye worm) hypothetical protein 0.1938 0.9498 0.9757
Brugia malayi Sex muscle abnormal protein 5 0.0152 0.05 0.0514
Schistosoma mansoni Tr4/Tr2 (homologue) 0.01 0.0237 0.3276
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.01 0.0237 0.0243
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.01 0.0237 0.3276
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.01 0.0237 0.0243
Loa Loa (eye worm) hypothetical protein 0.01 0.0237 0.0243
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.01 0.0237 0.3276
Brugia malayi nuclear receptor NHR-88 0.01 0.0237 0.0243
Brugia malayi Nuclear hormone receptor family member nhr-40 0.01 0.0237 0.0243
Brugia malayi Nuclear hormone receptor family member nhr-1 0.01 0.0237 0.0243
Echinococcus multilocularis thyroid hormone receptor alpha 0.01 0.0237 0.4734
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.01 0.0237 0.0243
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.01 0.0237 0.0243
Schistosoma mansoni retinoic acid receptor RXR 0.0196 0.0723 1
Echinococcus granulosus FTZ F1 alpha 0.01 0.0237 0.3276
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0144 0.0458 0.915
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.01 0.0237 0.4734
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.01 0.0237 0.3276
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.01 0.0237 0.4734
Echinococcus granulosus nuclear receptor 2DBD gamma 0.01 0.0237 0.3276
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.01 0.0237 0.3276
Schistosoma mansoni coup transcription factor 0.01 0.0237 0.3276
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.01 0.0237 0.4734
Echinococcus multilocularis growth factor receptor bound protein 2 0.0152 0.05 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.01 0.0237 0.0243
Loa Loa (eye worm) hypothetical protein 0.01 0.0237 0.0243
Echinococcus granulosus growth factor receptor bound protein 2 0.0152 0.05 0.6919
Brugia malayi steroid hormone receptor 0.01 0.0237 0.0243
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0196 0.0723 1
Brugia malayi Nuclear hormone receptor-like 1 0.01 0.0237 0.0243
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.01 0.0237 0.3276
Schistosoma mansoni RAR-like nuclear receptor 0.01 0.0237 0.3276
Brugia malayi Steroid receptor seven-up type 2 0.01 0.0237 0.0243
Brugia malayi Nuclear hormone receptor family member nhr-19 0.01 0.0237 0.0243
Echinococcus multilocularis FTZ F1 alpha 0.01 0.0237 0.4734
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.01 0.0237 0.3276
Loa Loa (eye worm) nuclear receptor nhr-7B 0.1985 0.9735 1
Loa Loa (eye worm) hypothetical protein 0.01 0.0237 0.0243
Brugia malayi Nuclear hormone receptor family member nhr-25 0.01 0.0237 0.0243
Brugia malayi nuclear hormone receptor 0.01 0.0237 0.0243
Loa Loa (eye worm) hypothetical protein 0.01 0.0237 0.0243
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.01 0.0237 0.0243
Brugia malayi Nuclear hormone receptor family member nhr-14 0.01 0.0237 0.0243
Loa Loa (eye worm) hypothetical protein 0.01 0.0237 0.0243
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.01 0.0237 0.3276
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.01 0.0237 0.4734
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.01 0.0237 0.4734
Brugia malayi ecdysteroid receptor 0.01 0.0237 0.0243
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.01 0.0237 0.0243

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 167 nM Inhibitory concentration for human growth factor receptor bound protein 2 ChEMBL. 15713392
IC50 (binding) = 167 nM Inhibitory concentration for human growth factor receptor bound protein 2 ChEMBL. 15713392
Kd (binding) = 119 nM Apparent dissociation constant for human growth factor receptor bound protein 2 ChEMBL. 15713392
Kd (binding) = 119 nM Apparent dissociation constant for human growth factor receptor bound protein 2 ChEMBL. 15713392
koff (binding) = 0.14 s-1 First order rate constant (koff) for human growth factor receptor bound protein 2 ChEMBL. 15713392
kon (binding) = 1180000 1/M1/S First order rate constant (kon) for human growth factor receptor bound protein 2 ChEMBL. 15713392
kon (binding) = 1180000 1/M1/S First order rate constant (kon) for human growth factor receptor bound protein 2 ChEMBL. 15713392
k_off (binding) = 0.14 s-1 First order rate constant (koff) for human growth factor receptor bound protein 2 ChEMBL. 15713392

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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