| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 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) | 2.16 | 3.25 | -45.15 | 4 | 2 | 1 | 40 | 191.298 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA-1-E | Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic | Eukaryotes | 2800 | 0.56 | Binding ≤ 10μM |
| AOFB-1-E | Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic | Eukaryotes | 2800 | 0.56 | Binding ≤ 10μM |
| SC6A4-3-E | Serotonin Transporter (cluster #3 Of 4), Eukaryotic | Eukaryotes | 1900 | 0.57 | Binding ≤ 10μM |
| Q9WTR4-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2700 | 0.56 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA_RAT | P21396 | Monoamine Oxidase A, Rat | 2800 | 0.56 | Binding ≤ 10μM |
| AOFB_RAT | P19643 | Monoamine Oxidase B, Rat | 2800 | 0.56 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 1900 | 0.57 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 2700 | 0.56 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2 |
