| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 7th, 2010 | 27 | Yes |
Popular Name: 1-(2-isoindolin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]imidazolidin-2-one 1-(2-isoindolin-2-ylethyl)-3-[3-…
| 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) | 3.68 | 12.12 | -46.64 | 1 | 4 | 1 | 28 | 376.402 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 794 | 0.32 | Binding ≤ 10μM |
| DRD2-1-E | Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 50 | 0.38 | Functional ≤ 10μM |
| DRD3-1-E | Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3 | 0.44 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2_HUMAN | Q12809 | HERG, Human | 794.328235 | 0.32 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 794.328235 | 0.32 | Binding ≤ 10μM |
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 50.1187234 | 0.38 | Functional ≤ 10μM |
| DRD3_HUMAN | P35462 | Dopamine D3 Receptor, Human | 2.51188643 | 0.45 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine receptors | |
| G alpha (i) signalling events | |
| Voltage gated Potassium channels |
