| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 23rd, 2009 | 26 | Yes |
Popular Name: 1-[2-(2,4-difluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-piperazine 1-[2-(2,4-difluorophenyl)ethyl]-…
| 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) | 3.37 | 6.72 | -9.94 | 0 | 4 | 0 | 41 | 384.423 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.37 | 8.95 | -53.3 | 1 | 4 | 1 | 42 | 385.431 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 4 | 0.45 | Binding ≤ 10μM |
| 5HT2C-1-E | Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3785 | 0.29 | Binding ≤ 10μM |
| KCNH2-2-E | HERG (cluster #2 Of 5), Eukaryotic | Eukaryotes | 4869 | 0.29 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 4.4 | 0.45 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 4869 | 0.29 | Binding ≤ 10μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 4.4 | 0.45 | Binding ≤ 10μM |
| 5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 3785 | 0.29 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (q) signalling events | |
| Serotonin receptors | |
| Voltage gated Potassium channels |
No pre-computed analogs available. Try a structural similarity search.
