Molecule Details
| InChIKey | MDWNFWDBQGOKNZ-XYUDZHFQSA-N |
|---|---|
| Compound Name | Allosamidin |
| Canonical SMILES | CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@H]4N=C(N(C)C)O[C@H]4[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@H]1O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.11 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB04628 |
|---|---|
| Drug Name | Allosamidin |
| CAS Number | 103782-08-7 |
| Groups | experimental |
| ATC Codes | nan |
| Description | Allosamidin exhibits extremely potent inhibitory activity against chitinases from a number of sources, particularly from <i>Candida albicans</i>, and can be utilized as potent antifungal agent. |
Categories: Agrochemicals Amino Sugars Carbohydrates Chitinases, antagonists & inhibitors Compounds used in a research, industrial, or household setting Enzyme Inhibitors Hexosamines Insecticides Oligosaccharides Pesticides Polysaccharides Toxic Actions
Cross-references: BindingDB: 50331851 CHEMBL1230997 ChemSpider: 106593 C05346 PDB: AO3 PubChem:119339 PubChem:46506500 ZINC: ZINC000053683592
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q13231 | CHIT1 | Homo sapiens | Human | PF01607 PF00704 | 7.8 | IC50 | BindingDB |
| Q9BZP6 | CHIA | Homo sapiens | Human | PF01607 PF00704 | 7.4 | IC50 | ChEMBL;BindingDB |
| P11797 | chiB | Serratia marcescens | Pathogen | PF00704 | 7.0 | IC50 | ChEMBL;BindingDB |
| P29029 | CTS1 | Saccharomyces cerevisiae (strain ATCC 204508 / S288c) | Pathogen | PF03427 PF00704 | 6.2 | Ki | ChEMBL;BindingDB |