| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 6th, 2010 | 22 | Yes |
Popular Name: 1-(3-chlorophenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-one 1-(3-chlorophenyl)-3-[2-(4-methy…
| 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) | 2.37 | 7.79 | -43 | 1 | 5 | 1 | 31 | 323.848 | 4 | ↓ |
| Mid Mid (pH 6-8) | 2.37 | 7.68 | -42.01 | 1 | 5 | 1 | 31 | 323.848 | 4 | ↓ |
| Mid Mid (pH 6-8) | 2.37 | 5.42 | -10.39 | 0 | 5 | 0 | 30 | 322.84 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 3981 | 0.34 | Binding ≤ 10μM |
| DRD2-1-E | Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 501 | 0.40 | Functional ≤ 10μM |
| DRD3-1-E | Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 158 | 0.43 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2_HUMAN | Q12809 | HERG, Human | 3981.07171 | 0.34 | Binding ≤ 10μM |
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 501.187234 | 0.40 | Functional ≤ 10μM |
| DRD3_HUMAN | P35462 | Dopamine D3 Receptor, Human | 158.489319 | 0.43 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine receptors | |
| G alpha (i) signalling events | |
| Voltage gated Potassium channels |
