| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 13th, 2009 | 23 | Yes |
| 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) | 6.73 | 13.01 | -37.25 | 2 | 2 | 1 | 30 | 317.472 | 10 | ↓ |
| Hi High (pH 8-9.5) | 6.73 | 12.57 | -8.14 | 1 | 2 | 0 | 29 | 316.464 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SCN1A-1-E | Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 25 | 0.46 | Binding ≤ 10μM |
| SCN2A-1-E | Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 25 | 0.46 | Binding ≤ 10μM |
| SCN3A-1-E | Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 25 | 0.46 | Binding ≤ 10μM |
| SCN8A-1-E | Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 25 | 0.46 | Binding ≤ 10μM |
| Z80471-2-O | SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #2 Of 3), Other | Other | 770 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SCN1A_RAT | P04774 | Sodium Channel Protein Type I Alpha Subunit, Rat | 25 | 0.46 | Binding ≤ 1μM |
| SCN2A_RAT | P04775 | Sodium Channel Protein Type II Alpha Subunit, Rat | 25 | 0.46 | Binding ≤ 1μM |
| SCN3A_RAT | P08104 | Sodium Channel Protein Type III Alpha Subunit, Rat | 25 | 0.46 | Binding ≤ 1μM |
| SCN8A_RAT | O88420 | Sodium Channel Protein Type VIII Alpha Subunit, Rat | 25 | 0.46 | Binding ≤ 1μM |
| SCN1A_RAT | P04774 | Sodium Channel Protein Type I Alpha Subunit, Rat | 25 | 0.46 | Binding ≤ 10μM |
| SCN2A_RAT | P04775 | Sodium Channel Protein Type II Alpha Subunit, Rat | 25 | 0.46 | Binding ≤ 10μM |
| SCN3A_RAT | P08104 | Sodium Channel Protein Type III Alpha Subunit, Rat | 25 | 0.46 | Binding ≤ 10μM |
| SCN8A_RAT | O88420 | Sodium Channel Protein Type VIII Alpha Subunit, Rat | 25 | 0.46 | Binding ≤ 10μM |
| Z80471 | Z80471 | SH-SY5 (Bone Marrow Neuroblastoma Cells) | 770 | 0.37 | Functional ≤ 10μM |
