| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 7th, 2010 | 37 | Yes |
Popular Name: N-[(2S)-2-(benzylamino)indan-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide N-[(2S)-2-(benzylamino)indan-5-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) | 7.19 | 15.18 | -10.61 | 2 | 3 | 0 | 41 | 500.564 | 7 | ↓ |
| Mid Mid (pH 6-8) | 7.19 | 16.39 | -53.34 | 3 | 3 | 1 | 46 | 501.572 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SMO-1-E | Smoothened Homolog (cluster #1 Of 1), Eukaryotic | Eukaryotes | 14 | 0.30 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SMO_HUMAN | Q99835 | Smoothened Homolog, Human | 14 | 0.30 | Binding ≤ 1μM |
| SMO_MOUSE | P56726 | Smoothened Homolog, Mouse | 8 | 0.31 | Binding ≤ 1μM |
| SMO_MOUSE | P56726 | Smoothened Homolog, Mouse | 8 | 0.31 | Binding ≤ 10μM |
| SMO_HUMAN | Q99835 | Smoothened Homolog, Human | 14 | 0.30 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Class B/2 (Secretin family receptors) |
