| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 8th, 2004 | 29 | Yes |
Popular Name: [4-(4-phenylphthalazin-2-ium-1-yl)piperazino]-(2-thienyl)methanone [4-(4-phenylphthalazin-2-ium-1-y…
| 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) | 4.46 | 11.71 | -33.61 | 1 | 5 | 1 | 51 | 401.515 | 3 | ↓ |
| Mid Mid (pH 6-8) | 4.46 | 11.56 | -13.79 | 0 | 5 | 0 | 49 | 400.507 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SMO-1-E | Smoothened Homolog (cluster #1 Of 1), Eukaryotic | Eukaryotes | 22 | 0.37 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SMO_MOUSE | P56726 | Smoothened Homolog, Mouse | 22 | 0.37 | Binding ≤ 1μM |
| SMO_MOUSE | P56726 | Smoothened Homolog, Mouse | 22 | 0.37 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Class B/2 (Secretin family receptors) |
