| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 31st, 2008 | 21 | No |
Popular Name: (5S)-3-phenyl-5-(p-tolyl)-4,5-dihydropyrazole-1-carbothioamide (5S)-3-phenyl-5-(p-tolyl)-4,5-di…
| 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) | 3.83 | 9.92 | -11.17 | 2 | 3 | 0 | 42 | 295.411 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA-2-E | Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic | Eukaryotes | 333 | 0.43 | Binding ≤ 10μM |
| AOFB-2-E | Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic | Eukaryotes | 1800 | 0.38 | Binding ≤ 10μM |
| Z50422-1-O | Entamoeba Histolytica (cluster #1 Of 5), Other | Other | 1580 | 0.39 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA_HUMAN | P21397 | Monoamine Oxidase A, Human | 333 | 0.43 | Binding ≤ 1μM |
| AOFA_HUMAN | P21397 | Monoamine Oxidase A, Human | 333 | 0.43 | Binding ≤ 10μM |
| AOFB_HUMAN | P27338 | Monoamine Oxidase B, Human | 1800 | 0.38 | Binding ≤ 10μM |
| Z50422 | Z50422 | Entamoeba Histolytica | 1580 | 0.39 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Enzymatic degradation of dopamine by COMT | |
| Enzymatic degradation of Dopamine by monoamine oxidase | |
| Metabolism of serotonin | |
| Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2 | |
| Norepinephrine Neurotransmitter Release Cycle |
