| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 23rd, 2009 | 22 | Yes |
Popular Name: N-[(6S)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2H-indazole-3-carboxamide N-[(6S)-1-ethyl-4-methyl-1,4-dia…
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| 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) | 1.34 | 5.97 | -110.15 | 4 | 6 | 2 | 67 | 303.41 | 3 | ↓ |
| Hi High (pH 8-9.5) | 1.34 | 4.01 | -41.16 | 3 | 6 | 1 | 65 | 302.402 | 3 | ↓ |
| Hi High (pH 8-9.5) | 1.34 | 3.55 | -38.6 | 3 | 6 | 1 | 65 | 302.402 | 3 | ↓ |
| Hi High (pH 8-9.5) | 1.34 | 1.59 | -10.25 | 2 | 6 | 0 | 64 | 301.394 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT3A-1-E | Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic | Eukaryotes | 7 | 0.52 | Binding ≤ 10μM |
| 5HT3B-1-E | Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 7 | 0.52 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT3A_RAT | P35563 | Serotonin 3a (5-HT3a) Receptor, Rat | 6.56 | 0.52 | Binding ≤ 1μM |
| 5HT3B_RAT | Q9JJ16 | Serotonin 3b (5-HT3b) Receptor, Rat | 6.56 | 0.52 | Binding ≤ 1μM |
| 5HT3A_RAT | P35563 | Serotonin 3a (5-HT3a) Receptor, Rat | 6.56 | 0.52 | Binding ≤ 10μM |
| 5HT3B_RAT | Q9JJ16 | Serotonin 3b (5-HT3b) Receptor, Rat | 6.56 | 0.52 | Binding ≤ 10μM |
