| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 11th, 2009 | 14 | Yes |
| 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) | 0.49 | -0.55 | -70.18 | 4 | 4 | 0 | 84 | 210.258 | 2 | ↓ |
| Mid Mid (pH 6-8) | 0.94 | -2.31 | -63.5 | 4 | 4 | 0 | 84 | 210.258 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | US5846989 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRD1-1-E | Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 295 | 0.65 | Functional ≤ 10μM |
| Z50592-1-O | Oryctolagus Cuniculus (cluster #1 Of 8), Other | Other | 30 | 0.75 | Functional ≤ 10μM |
| DRD2-19-E | Dopamine D2 Receptor (cluster #19 Of 24), Eukaryotic | Eukaryotes | 2000 | 0.57 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRD2_BOVIN | P20288 | Dopamine D2 Receptor, Bovin | 2000 | 0.57 | Binding ≤ 10μM |
| DRD1_RAT | P18901 | Dopamine D1 Receptor, Rat | 295 | 0.65 | Functional ≤ 10μM |
| Z50592 | Z50592 | Oryctolagus Cuniculus | 30 | 0.75 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.