| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 4th, 2010 | 41 | No |
| 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) | 6.41 | 14.09 | -16.51 | 3 | 5 | 0 | 70 | 557.616 | 8 | ↓ |
| Mid Mid (pH 6-8) | 6.41 | 15.3 | -58.89 | 4 | 5 | 1 | 75 | 558.624 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SMO-1-E | Smoothened Homolog (cluster #1 Of 1), Eukaryotic | Eukaryotes | 340 | 0.22 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SMO_HUMAN | Q99835 | Smoothened Homolog, Human | 340 | 0.22 | Binding ≤ 1μM |
| SMO_MOUSE | P56726 | Smoothened Homolog, Mouse | 360 | 0.22 | Binding ≤ 1μM |
| SMO_MOUSE | P56726 | Smoothened Homolog, Mouse | 360 | 0.22 | Binding ≤ 10μM |
| SMO_HUMAN | Q99835 | Smoothened Homolog, Human | 340 | 0.22 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Class B/2 (Secretin family receptors) |
