| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 31st, 2008 | 21 | No |
Popular Name: (5S)-5-(4-chlorophenyl)-3-phenyl-4,5-dihydropyrazole-1-carbothioamide (5S)-5-(4-chlorophenyl)-3-phenyl…
| 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) | 4.06 | 9.77 | -11.01 | 2 | 3 | 0 | 42 | 315.829 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA-2-E | Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic | Eukaryotes | 805 | 0.41 | Binding ≤ 10μM |
| AOFB-2-E | Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic | Eukaryotes | 805 | 0.41 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA_HUMAN | P21397 | Monoamine Oxidase A, Human | 805 | 0.41 | Binding ≤ 1μM |
| AOFB_HUMAN | P27338 | Monoamine Oxidase B, Human | 805 | 0.41 | Binding ≤ 1μM |
| AOFA_HUMAN | P21397 | Monoamine Oxidase A, Human | 805 | 0.41 | Binding ≤ 10μM |
| AOFB_HUMAN | P27338 | Monoamine Oxidase B, Human | 805 | 0.41 | Binding ≤ 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 |
