Detailed information for compound 527454
Basic information
Technical information
- TDR Targets ID: 527454
- Name: Bestatin
- MW: 308.373 | Formula: C16H24N2O4
-
H donors: 4
H acceptors: 4
LogP: -0.96
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: OC(C(=O)NC(C(=O)O)CC(C)C)C(Cc1ccccc1)N
- InChi: 1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)
- InChiKey: VGGGPCQERPFHOB-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-4-methylpentanoic acid
- 2-[(3-amino-2-hydroxy-4-phenyl-butanoyl)amino]-4-methyl-pentanoic acid
- 2-[(3-amino-2-hydroxy-1-oxo-4-phenylbutyl)amino]-4-methylpentanoic acid
- 2-[(3-azanyl-2-hydroxy-4-phenyl-butanoyl)amino]-4-methyl-pentanoic acid
- 2-[(3-amino-2-hydroxy-4-phenyl-butanoyl)amino]-4-methyl-valeric acid
- (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
- 2-[(3-azaniumyl-2-hydroxy-4-phenylbutanoyl)amino]-4-methylpentanoate
- 2-[(3-azaniumyl-2-hydroxy-4-phenyl-butanoyl)amino]-4-methyl-pentanoate
- 2-[(3-ammonio-2-hydroxy-1-oxo-4-phenylbutyl)amino]-4-methylpentanoate
- 2-[(3-ammonio-2-hydroxy-4-phenyl-butanoyl)amino]-4-methyl-valerate
- NCI60_002133
- L-Leucine, N-(3-amino-2-hydroxy-1-oxo-4-phenylbutyl)-, [S-(R*,S*)]-
- NSC265489
- WLN: 1Y1&1YVQMVYQYZ1R
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Plasmodium falciparum | M17 leucyl aminopeptidase | Curated by TDR Targets | References |
| Leishmania major | pyroglutamyl-peptidase I (C15 family) | Curated by TDR Targets | References |
| Plasmodium falciparum | M1-family alanyl aminopeptidase | Curated by TDR Targets | References |
| Leishmania major | cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 | Curated by TDR Targets | 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 |
|---|
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| GI50 (functional) | -4.249 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Ki (binding) | = 0.4 mM | Inhibition constant (Ki) for human intestinal peptide carrier | ChEMBL. | 14667225 |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 54.6777 uM | PubChem BioAssay. qHTS for small molecule inhibitors of Yes1 kinase: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
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:
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
- Search by CAS
- ChEMBL: CHEMBL1161364
- DrugBank: DB03424
- PubChem: 25245056
- PubChem: 3238
Bibliographic References
16 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.