| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 8th, 2004 | 22 | 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) | 2.87 | 9.75 | -41.49 | 1 | 5 | 1 | 57 | 304.366 | 5 | ↓ |
| Mid Mid (pH 6-8) | 2.87 | 7.41 | -6.91 | 0 | 5 | 0 | 56 | 303.358 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 2.597 | Bitter DB |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2-4-E | HERG (cluster #4 Of 5), Eukaryotic | Eukaryotes | 7244 | 0.33 | Binding ≤ 10μM |
| SC6A3-2-E | Dopamine Transporter (cluster #2 Of 3), Eukaryotic | Eukaryotes | 9820 | 0.32 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 208 | 0.43 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 89.1 | 0.45 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 6160 | 0.33 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 7244.3596 | 0.33 | Binding ≤ 10μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 208 | 0.43 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Voltage gated Potassium channels |
