| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 21st, 2010 | 33 | Yes |
Popular Name: 3-[4-[4-(8-quinolyl)piperazin-1-yl]cyclohexyl]-1H-indole-5-carbonitrile 3-[4-[4-(8-quinolyl)piperazin-1-…
| 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) | 4.30 | 14.88 | -44.07 | 2 | 5 | 1 | 60 | 436.583 | 3 | ↓ |
| Mid Mid (pH 6-8) | 4.30 | 13.49 | -10.96 | 1 | 5 | 0 | 59 | 435.575 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 4.30 | 15.69 | -106.15 | 3 | 5 | 2 | 61 | 437.591 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1A-1-E | Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 3 | 0.36 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 20 | 0.33 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 2.9 | 0.36 | Binding ≤ 1μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 20 | 0.33 | Binding ≤ 1μM |
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 2.9 | 0.36 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 20 | 0.33 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (i) signalling events | |
| Serotonin receptors |
