| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 10th, 2009 | 19 | Yes |
Popular Name: 1-[2-(4-chloro-2-methoxy-phenoxy)phenyl]-N-methyl-methanamine 1-[2-(4-chloro-2-methoxy-phenoxy…
| 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) | 3.67 | 7.63 | -36.28 | 2 | 3 | 1 | 35 | 278.759 | 5 | ↓ |
| Hi High (pH 8-9.5) | 3.67 | 6.11 | -6.61 | 1 | 3 | 0 | 30 | 277.751 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 4380 | 0.39 | Binding ≤ 10μM |
| SC6A2-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 78 | 0.52 | Binding ≤ 10μM |
| SC6A4-3-E | Serotonin Transporter (cluster #3 Of 4), Eukaryotic | Eukaryotes | 13 | 0.58 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 78 | 0.52 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 13 | 0.58 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 4380 | 0.39 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 78 | 0.52 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 13 | 0.58 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Na+/Cl- dependent neurotransmitter transporters | |
| Voltage gated Potassium channels |
