| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 26th, 2008 | 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) | 3.74 | 6.28 | -11.68 | 1 | 4 | 0 | 60 | 294.306 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ALDH2-1-E | Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 800 | 0.39 | Binding ≤ 10μM |
| AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 450 | 0.40 | Binding ≤ 10μM |
| AOFB-4-E | Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic | Eukaryotes | 450 | 0.40 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ALDH2_HUMAN | P05091 | Aldehyde Dehydrogenase, Human | 180 | 0.43 | Binding ≤ 1μM |
| AOFA_HUMAN | P21397 | Monoamine Oxidase A, Human | 450 | 0.40 | Binding ≤ 1μM |
| AOFB_HUMAN | P27338 | Monoamine Oxidase B, Human | 450 | 0.40 | Binding ≤ 1μM |
| ALDH2_HUMAN | P05091 | Aldehyde Dehydrogenase, Human | 180 | 0.43 | Binding ≤ 10μM |
| AOFA_HUMAN | P21397 | Monoamine Oxidase A, Human | 450 | 0.40 | Binding ≤ 10μM |
| AOFB_HUMAN | P27338 | Monoamine Oxidase B, Human | 450 | 0.40 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Enzymatic degradation of dopamine by COMT | |
| Enzymatic degradation of Dopamine by monoamine oxidase | |
| Ethanol oxidation | |
| Metabolism of serotonin | |
| Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2 | |
| Norepinephrine Neurotransmitter Release Cycle |
