| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 13th, 2010 | 37 | Yes |
Popular Name: 3-methyl-N-[(2S)-2-(4-pyridylmethylamino)indan-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide 3-methyl-N-[(2S)-2-(4-pyridylmet…
| 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) | 5.90 | 13.41 | -12.61 | 2 | 4 | 0 | 54 | 501.552 | 7 | ↓ |
| Lo Low (pH 4.5-6) | 5.90 | 13.87 | -41.7 | 3 | 4 | 1 | 55 | 502.56 | 7 | ↓ |
| Lo Low (pH 4.5-6) | 5.90 | 14.62 | -59.58 | 3 | 4 | 1 | 59 | 502.56 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SMO-1-E | Smoothened Homolog (cluster #1 Of 1), Eukaryotic | Eukaryotes | 240 | 0.25 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SMO_MOUSE | P56726 | Smoothened Homolog, Mouse | 190 | 0.25 | Binding ≤ 1μM |
| SMO_HUMAN | Q99835 | Smoothened Homolog, Human | 240 | 0.25 | Binding ≤ 1μM |
| SMO_HUMAN | Q99835 | Smoothened Homolog, Human | 240 | 0.25 | Binding ≤ 10μM |
| SMO_MOUSE | P56726 | Smoothened Homolog, Mouse | 190 | 0.25 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Class B/2 (Secretin family receptors) |
