Detailed information for compound 400302

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1273.43 | Formula: C56H80N12O18S2
  • H donors: 16 H acceptors: 18 LogP: -0.5 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 4
  • SMILES: CSCC[C@H]1NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccc(cc2)O)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CSC[C@@H](NC(=O)[C@H](NC1=O)Cc1ccc(cc1)O)C(=O)N)CCCC(=O)O)CC(C)C)C(C)C
  • InChi: 1S/C56H80N12O18S2/c1-28(2)21-37-52(82)65-38(22-30-9-13-32(69)14-10-30)53(83)62-35(17-18-46(76)77)50(80)66-40(24-42(57)71)55(85)68-47(29(3)4)56(86)59-25-43(72)60-36(19-20-87-5)51(81)64-39(23-31-11-15-33(70)16-12-31)54(84)67-41(48(58)78)26-88-27-44(73)61-34(49(79)63-37)7-6-8-45(74)75/h9-16,28-29,34-41,47,69-70H,6-8,17-27H2,1-5H3,(H2,57,71)(H2,58,78)(H,59,86)(H,60,72)(H,61,73)(H,62,83)(H,63,79)(H,64,81)(H,65,82)(H,66,80)(H,67,84)(H,68,85)(H,74,75)(H,76,77)/t34-,35-,36-,37-,38-,39-,40-,41-,47-/m1/s1
  • InChiKey: KVUJLUPYNZQNSN-YNLZADKXSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Schistosoma mansoni growth factor receptor-bound protein 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
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
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
Entamoeba histolytica aldose reductase, putative 0.0259 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0259 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Entamoeba histolytica aldose reductase, putative 0.0259 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Toxoplasma gondii aldose reductase, putative 0.0259 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0259 1 1
Echinococcus granulosus hypothetical protein 0.0259 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0075 0.2553 0.2553
Leishmania major aldo-keto reductase-like protein 0.0259 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 1
Onchocerca volvulus 0.0259 1 1
Onchocerca volvulus 0.0259 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0259 1 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0075 0.2553 0.2553
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0152 0.5663 0.5663
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0259 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0259 1 1
Echinococcus granulosus aldo keto reductase 0.0259 1 1
Plasmodium vivax aldehyde reductase, putative 0.0075 0.2553 0.5
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0075 0.2553 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Mycobacterium ulcerans oxidoreductase 0.0259 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0259 1 1
Schistosoma mansoni growth factor receptor-bound protein 0.0152 0.5663 0.5663
Mycobacterium tuberculosis Probable oxidoreductase 0.0259 1 1
Schistosoma mansoni potassium channel beta 0.0075 0.2553 0.2553
Echinococcus multilocularis aldo keto reductase 0.0259 1 1
Onchocerca volvulus 0.0259 1 1
Schistosoma mansoni growth factor receptor-bound protein 0.0152 0.5663 0.5663
Schistosoma mansoni pol-related 0.0259 1 1
Brugia malayi NADH-dependent xylose reductase 0.0075 0.2553 0.2553
Echinococcus multilocularis growth factor receptor bound protein 2 0.0152 0.5663 0.5663
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0259 1 1
Loa Loa (eye worm) oxidoreductase 0.0259 1 1
Plasmodium falciparum aldo-keto reductase, putative 0.0075 0.2553 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0259 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0259 1 1
Onchocerca volvulus 0.0259 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0259 1 1
Leishmania major prostaglandin f synthase, putative 0.0259 1 1
Echinococcus granulosus voltage gated potassium channel subunit 0.0075 0.2553 0.2553
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0075 0.2553 0.2553
Onchocerca volvulus 0.0259 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0184 0.6963 0.5922
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 1
Echinococcus multilocularis aldehyde reductase 0.0184 0.6963 0.6963
Loa Loa (eye worm) oxidoreductase 0.0259 1 1
Brugia malayi Sex muscle abnormal protein 5 0.0152 0.5663 0.5663
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0259 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 1
Schistosoma mansoni aldo-keto reductase 0.0259 1 1
Trypanosoma brucei prostaglandin f synthase 0.0259 1 1
Giardia lamblia Aldose reductase 0.0259 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0259 1 1
Giardia lamblia Aldose reductase 0.0259 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0259 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0259 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Loa Loa (eye worm) oxidoreductase 0.0259 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0259 1 1
Onchocerca volvulus 0.0259 1 1
Schistosoma mansoni aldo-keto reductase 0.0259 1 1
Loa Loa (eye worm) hypothetical protein 0.0259 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0259 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 1
Echinococcus granulosus aldehyde reductase 0.0184 0.6963 0.6963
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0075 0.2553 0.2553
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0259 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0259 1 1
Echinococcus multilocularis aldo keto reductase 0.0259 1 1
Entamoeba histolytica aldose reductase, putative 0.0259 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Loa Loa (eye worm) oxidoreductase 0.0259 1 1
Echinococcus granulosus growth factor receptor bound protein 2 0.0152 0.5663 0.5663
Echinococcus multilocularis aldo keto reductase 0.0259 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0259 1 1
Echinococcus granulosus aldo keto reductase 0.0259 1 1
Trypanosoma cruzi aldo-keto reductase 0.0259 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0259 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0259 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0259 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0259 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0075 0.2553 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0259 1 1
Echinococcus granulosus aldo keto reductase 0.0259 1 1
Echinococcus multilocularis aldo keto reductase 0.0259 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0259 1 1
Loa Loa (eye worm) oxidoreductase 0.0259 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.45 uM Inhibitory activity of the compound against Growth factor receptor bound protein 2 ChEMBL. 10465559
IC50 (binding) = 3.45 uM Inhibitory activity of the compound against Growth factor receptor bound protein 2 ChEMBL. 10465559

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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