| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 20th, 2005 | 20 | No |
Popular Name: Oseltamivir acid Oseltamivir acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 187227-45-8 , 204255-09-4
(3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
GS 4071; Ro 64-0802; oseltamivir carboxylate
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -0.14 | -2.58 | -79.64 | 4 | 6 | 0 | 106 | 284.356 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Indications | influenza | KeyOrganics Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| A8K327-1-E | Sialidase 3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1 | 0.63 | Binding ≤ 10μM |
| A8K327-1-E | Sialidase 3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2 | 0.61 | Binding ≤ 10μM |
| NEUR1-1-E | Sialidase 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1 | 0.63 | Binding ≤ 10μM |
| NEUR1-1-E | Sialidase 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2 | 0.61 | Binding ≤ 10μM |
| NEUR2-1-E | Sialidase 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1 | 0.63 | Binding ≤ 10μM |
| NEUR2-1-E | Sialidase 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2 | 0.61 | Binding ≤ 10μM |
| NEUR4-1-E | Sialidase 4 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2 | 0.61 | Binding ≤ 10μM |
| Z50523-1-O | Influenza B Virus (cluster #1 Of 1), Other | Other | 4 | 0.59 | Binding ≤ 10μM |
| Z50652-1-O | Influenza A Virus (cluster #1 Of 1), Other | Other | 2 | 0.61 | Binding ≤ 10μM |
| Z101821-1-O | H2N2 Subtype (cluster #1 Of 3), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Z101822-1-O | H3N2 Subtype (cluster #1 Of 2), Other | Other | 1 | 0.63 | Functional ≤ 10μM |
| Z50142-2-O | Influenza A Virus (A/PR/8/34(H1N1)) (cluster #2 Of 2), Other | Other | 8300 | 0.36 | Functional ≤ 10μM |
| Z50523-1-O | Influenza B Virus (cluster #1 Of 1), Other | Other | 15 | 0.55 | Functional ≤ 10μM |
| Z50652-1-O | Influenza A Virus (cluster #1 Of 4), Other | Other | 6250 | 0.36 | Functional ≤ 10μM |
| Z80249-2-O | MDCK (Kidney Cells) (cluster #2 Of 2), Other | Other | 2240 | 0.40 | ADME/T ≤ 10μM |
| NRAM-1-V | Neuraminidase (cluster #1 Of 2), Viral | Viruses | 5 | 0.58 | Binding ≤ 10μM |
| NRAM-1-V | Neuraminidase (cluster #1 Of 1), Viral | Viruses | 4 | 0.59 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50652 | Z50652 | Influenza A Virus | 2 | 0.61 | Binding ≤ 1μM |
| Z50523 | Z50523 | Influenza B Virus | 32 | 0.52 | Binding ≤ 1μM |
| NRAM_INBLE | P03474 | Neuraminidase, Inble | 24.3 | 0.53 | Binding ≤ 1μM |
| NRAM_I34A1 | P03468 | Neuraminidase, I34a1 | 1 | 0.63 | Binding ≤ 1μM |
| NEUR1_HUMAN | Q99519 | Sialidase 1, Human | 1.3 | 0.62 | Binding ≤ 1μM |
| NEUR2_HUMAN | Q9Y3R4 | Sialidase 2, Human | 1.3 | 0.62 | Binding ≤ 1μM |
| A8K327_HUMAN | A8K327 | Sialidase 3, Human | 1.3 | 0.62 | Binding ≤ 1μM |
| NEUR4_HUMAN | Q8WWR8 | Sialidase 4, Human | 2.2 | 0.61 | Binding ≤ 1μM |
| Z50652 | Z50652 | Influenza A Virus | 2 | 0.61 | Binding ≤ 10μM |
| Z50523 | Z50523 | Influenza B Virus | 32 | 0.52 | Binding ≤ 10μM |
| NRAM_INBLE | P03474 | Neuraminidase, Inble | 24.3 | 0.53 | Binding ≤ 10μM |
| NRAM_I34A1 | P03468 | Neuraminidase, I34a1 | 1 | 0.63 | Binding ≤ 10μM |
| NEUR1_HUMAN | Q99519 | Sialidase 1, Human | 1.3 | 0.62 | Binding ≤ 10μM |
| NEUR2_HUMAN | Q9Y3R4 | Sialidase 2, Human | 1.3 | 0.62 | Binding ≤ 10μM |
| A8K327_HUMAN | A8K327 | Sialidase 3, Human | 1.3 | 0.62 | Binding ≤ 10μM |
| NEUR4_HUMAN | Q8WWR8 | Sialidase 4, Human | 2.2 | 0.61 | Binding ≤ 10μM |
| Z101821 | Z101821 | H2N2 Subtype | 0.17 | 0.68 | Functional ≤ 10μM |
| Z101822 | Z101822 | H3N2 Subtype | 0.6 | 0.65 | Functional ≤ 10μM |
| Z50652 | Z50652 | Influenza A Virus | 150 | 0.48 | Functional ≤ 10μM |
| Z50142 | Z50142 | Influenza A Virus (A/PR/8/34(H1N1)) | 194.1 | 0.47 | Functional ≤ 10μM |
| Z50523 | Z50523 | Influenza B Virus | 15 | 0.55 | Functional ≤ 10μM |
| NRAM_INBLE | P03474 | Neuraminidase, Inble | 4 | 0.59 | Functional ≤ 10μM |
| NRAM_I34A1 | P03468 | Neuraminidase, I34a1 | 1 | 0.63 | Functional ≤ 10μM |
| Z80249 | Z80249 | MDCK (Kidney Cells) | 2240 | 0.40 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Assembly of Viral Components at the Budding Site | |
| Budding | |
| Entry of Influenza Virion into Host Cell via Endocytosis | |
| Fusion of the Influenza Virion to the Host Cell Endosome | |
| Glycosphingolipid metabolism | |
| Influenza Life Cycle | |
| Influenza Virus Induced Apoptosis | |
| Packaging of Eight RNA Segments | |
| Release | |
| Sialic acid metabolism | |
| Transport of HA trimer, NA tetramer and M2 tetramer from the endoplasmic reticul | |
| Uncoating of the Influenza Virion | |
| Viral mRNA Translation |
