| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 25th, 2008 | 31 | 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) | 5.91 | 13.2 | -51.55 | 2 | 5 | 1 | 53 | 476.091 | 6 | ↓ |
| Hi High (pH 8-9.5) | 6.37 | 9.61 | -50.05 | 0 | 5 | -1 | 55 | 474.075 | 6 | ↓ |
| Mid Mid (pH 6-8) | 5.91 | 10.98 | -16.43 | 1 | 5 | 0 | 52 | 475.083 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1A-1-E | Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 943 | 0.27 | Binding ≤ 10μM |
| Z104304-1-O | Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other | Other | 168 | 0.31 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 168 | 0.31 | Binding ≤ 1μM |
| 5HT1A_RAT | P19327 | Serotonin 1a (5-HT1a) Receptor, Rat | 943 | 0.27 | Binding ≤ 1μM |
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 168 | 0.31 | Binding ≤ 10μM |
| 5HT1A_RAT | P19327 | Serotonin 1a (5-HT1a) Receptor, Rat | 943 | 0.27 | Binding ≤ 10μM |
