| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 8th, 2010 | 33 | Yes |
Popular Name: 2-(6-(4-(4-benzylphthalazin-1-yl)piperazin-1-yl)pyridin-3-yl)propan-2-ol 2-(6-(4-(4-benzylphthalazin-1-yl…
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CAS Number: 1057677-92-5
| 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) | 5.00 | 12.55 | -79.95 | 3 | 6 | 2 | 68 | 441.579 | 5 | ↓ |
| Mid Mid (pH 6-8) | 5.00 | 12.42 | -38.33 | 2 | 6 | 1 | 67 | 440.571 | 5 | ↓ |
| Mid Mid (pH 6-8) | 5.00 | 12.19 | -30.35 | 2 | 6 | 1 | 67 | 440.571 | 5 | ↓ |
| Mid Mid (pH 6-8) | 5.00 | 12.06 | -13.33 | 1 | 6 | 0 | 65 | 439.563 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SMO-1-E | Smoothened Homolog (cluster #1 Of 1), Eukaryotic | Eukaryotes | 8 | 0.34 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SMO_MOUSE | P56726 | Smoothened Homolog, Mouse | 2.7 | 0.36 | Binding ≤ 1μM |
| SMO_HUMAN | Q99835 | Smoothened Homolog, Human | 8 | 0.34 | Binding ≤ 1μM |
| SMO_HUMAN | Q99835 | Smoothened Homolog, Human | 8 | 0.34 | Binding ≤ 10μM |
| SMO_MOUSE | P56726 | Smoothened Homolog, Mouse | 2.7 | 0.36 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Class B/2 (Secretin family receptors) |
No pre-computed analogs available. Try a structural similarity search.