Detailed information for compound 111437
Basic information
Technical information
- TDR Targets ID: 111437
- Name: (2S)-2-[[(2S)-4-hydroxy-4-oxo-2-[[(2S)-4-oxo- 2-[2-oxo-3-(pentan-3-ylcarbamoylamino)pyrroli din-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]but anoyl]amino]-4-methylpentanoic acid
- MW: 610.7 | Formula: C28H46N6O9
-
H donors: 6
H acceptors: 9
LogP: 0.41
Rotable bonds: 21
Rule of 5 violations (Lipinski): 3 - SMILES: CCC(NC(=O)NC1CCN(C1=O)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O)CC(=O)N1CCCC1)CC
- InChi: 1S/C28H46N6O9/c1-5-17(6-2)29-28(43)32-18-9-12-34(26(18)40)21(15-22(35)33-10-7-8-11-33)25(39)30-19(14-23(36)37)24(38)31-20(27(41)42)13-16(3)4/h16-21H,5-15H2,1-4H3,(H,30,39)(H,31,38)(H,36,37)(H,41,42)(H2,29,32,43)/t18?,19-,20-,21-/m0/s1
- InChiKey: WPJOSDRKMMGXIN-KTYMLHDXSA-N
Network
Hover on a compound node to display the structore
Synonyms
- (2S)-2-[[(2S)-2-[[(2S)-2-[3-(1-ethylpropylcarbamoylamino)-2-oxo-pyrrolidin-1-yl]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid
- (2S)-2-[[(2S)-2-[[(2S)-2-[3-[[(1-ethylpropylamino)-oxomethyl]amino]-2-oxo-1-pyrrolidinyl]-1,4-dioxo-4-(1-pyrrolidinyl)butyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-methylpentanoic acid
- (2S)-2-[[(2S)-4-hydroxy-4-oxo-2-[[(2S)-4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-yl-butanoyl]amino]butanoyl]amino]-4-methyl-pentanoic acid
- (2S)-2-[[(2S)-2-[[(2S)-2-[3-(1-ethylpropylcarbamoylamino)-2-keto-pyrrolidino]-4-keto-4-pyrrolidino-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-methyl-valeric acid
- (2S)-2-[[(2S)-2-[[(2S)-2-[3-[[(1-ethylpropylamino)-oxomethyl]amino]-2-oxo-1-pyrrolidinyl]-1,4-dioxo-4-1-pyrrolidinylbutyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-methylpentanoic acid
- (2S)-2-[[(2S)-2-[[(2S)-2-[3-(1-ethylpropylcarbamoylamino)-2-keto-pyrrolidin-1-yl]-4-keto-4-pyrrolidin-1-yl-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-methyl-valeric acid
- 2-[3-Carboxy-2-(2-{3-[3-(1-ethyl-propyl)-ureido]-2-oxo-pyrrolidin-1-yl}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4-methyl-pentanoic acid
- AIDS-191688
- AIDS191688
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Herpes simplex virus (type 1 / strain 17) | Ribonucleoside-diphosphate reductase large chain | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Leishmania major | heat shock protein 83-1 | 0.0063 | 0.2625 | 0.1503 |
| Trypanosoma cruzi | heat shock protein 90, putative | 0.005 | 0.132 | 0.132 |
| Leishmania major | heat shock protein 83-1 | 0.0063 | 0.2625 | 0.1503 |
| Echinococcus granulosus | heat shock protein | 0.0063 | 0.2625 | 0.1503 |
| Echinococcus granulosus | heat shock protein 90 | 0.0063 | 0.2625 | 0.1503 |
| Plasmodium vivax | ribonucleoside-diphosphate reductase large chain, putative | 0.0136 | 1 | 1 |
| Trypanosoma cruzi | heat shock protein 90, putative | 0.0063 | 0.2625 | 0.2625 |
| Trichomonas vaginalis | heat shock protein, putative | 0.0063 | 0.2625 | 0.2514 |
| Trypanosoma cruzi | ribonucleoside-diphosphate reductase large chain, putative | 0.0136 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.0063 | 0.2625 | 0.1503 |
| Mycobacterium leprae | RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) | 0.0136 | 1 | 1 |
| Echinococcus granulosus | ribonucleoside diphosphate reductase large | 0.0136 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.0063 | 0.2625 | 0.1503 |
| Echinococcus multilocularis | heat shock protein 90 | 0.0063 | 0.2625 | 0.1503 |
| Leishmania major | heat shock protein 83-1 | 0.0063 | 0.2625 | 0.1503 |
| Mycobacterium tuberculosis | Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) | 0.005 | 0.132 | 0.0166 |
| Echinococcus multilocularis | ribonucleoside diphosphate reductase large | 0.0136 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.0063 | 0.2625 | 0.1503 |
| Echinococcus multilocularis | heat shock protein | 0.0063 | 0.2625 | 0.1503 |
| Loa Loa (eye worm) | ribonucleoside-diphosphate reductase large subunit | 0.0136 | 1 | 1 |
| Mycobacterium ulcerans | ribonucleotide-diphosphate reductase subunit alpha | 0.0136 | 1 | 1 |
| Leishmania major | ribonucleoside-diphosphate reductase large chain, putative | 0.0136 | 1 | 1 |
| Treponema pallidum | ribonucleotide-diphosphate reductase subunit alpha | 0.0136 | 1 | 1 |
| Giardia lamblia | Heat shock protein HSP 90-alpha | 0.0063 | 0.2625 | 1 |
| Entamoeba histolytica | heat shock protein 90, putative | 0.0063 | 0.2625 | 0.5 |
| Trypanosoma cruzi | heat shock protein 85, putative | 0.0063 | 0.2625 | 0.2625 |
| Leishmania major | heat shock protein 83-1 | 0.0063 | 0.2625 | 0.1503 |
| Leishmania major | heat shock protein 83-1 | 0.0063 | 0.2625 | 0.1503 |
| Leishmania major | heat shock protein 83-1 | 0.0063 | 0.2625 | 0.1503 |
| Trichomonas vaginalis | heat shock protein, putative | 0.005 | 0.132 | 0.1189 |
| Plasmodium falciparum | heat shock protein 90 | 0.0063 | 0.2625 | 0.2514 |
| Wolbachia endosymbiont of Brugia malayi | ribonucleotide-diphosphate reductase subunit alpha | 0.0136 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.0063 | 0.2625 | 0.1503 |
| Plasmodium falciparum | ribonucleoside-diphosphate reductase large subunit, putative | 0.0136 | 1 | 1 |
| Trypanosoma cruzi | heat shock protein 85, putative | 0.0063 | 0.2625 | 0.2625 |
| Trichomonas vaginalis | ribonucleoside-diphosphate reductase alpha chain, putative | 0.0136 | 1 | 1 |
| Trypanosoma cruzi | heat shock protein 85, putative | 0.0063 | 0.2625 | 0.2625 |
| Trypanosoma cruzi | Heat shock protein 83, putative | 0.0063 | 0.2625 | 0.2625 |
| Leishmania major | heat shock protein 83-1 | 0.0063 | 0.2625 | 0.1503 |
| Trypanosoma brucei | ribonucleoside-diphosphate reductase large chain | 0.0136 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.0063 | 0.2625 | 0.1503 |
| Leishmania major | heat shock protein 83-1 | 0.0063 | 0.2625 | 0.1503 |
| Trypanosoma cruzi | heat shock protein 85, putative | 0.005 | 0.132 | 0.132 |
| Entamoeba histolytica | heat shock protein 90, putative | 0.0063 | 0.2625 | 0.5 |
| Leishmania major | heat shock protein 83-1 | 0.0063 | 0.2625 | 0.1503 |
| Trypanosoma cruzi | ribonucleoside-diphosphate reductase large chain, putative | 0.0042 | 0.0447 | 0.0447 |
| Leishmania major | heat shock protein 83-1 | 0.0063 | 0.2625 | 0.1503 |
| Trichomonas vaginalis | heat shock protein, putative | 0.005 | 0.132 | 0.1189 |
| Toxoplasma gondii | ribonucleoside-diphosphate reductase large chain | 0.0136 | 1 | 1 |
| Schistosoma mansoni | ribonucleoside-diphosphate reductase alpha subunit | 0.0136 | 1 | 1 |
| Chlamydia trachomatis | ribonucleoside-diphosphate reductase subunit alpha | 0.0136 | 1 | 0.5 |
| Leishmania major | heat shock protein 83-1 | 0.0063 | 0.2625 | 0.1503 |
| Leishmania major | heat shock protein 83-1 | 0.0063 | 0.2625 | 0.1503 |
| Mycobacterium tuberculosis | Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) | 0.0136 | 1 | 1 |
| Trichomonas vaginalis | heat shock protein, putative | 0.005 | 0.132 | 0.1189 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 800 nM | Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR) | ChEMBL. | 8667361 |
| IC50 (binding) | = 800 nM | Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR) | ChEMBL. | 8667361 |
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.
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
- PubChem: 515261
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.