| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 24th, 2004 | 22 | No |
Popular Name: 1-[(5S)-3-(4-chlorophenyl)-5-phenyl-2-pyrazolin-1-yl]propan-1-one 1-[(5S)-3-(4-chlorophenyl)-5-phe…
| 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) | 4.44 | 1.78 | -8.53 | 0 | 3 | 0 | 32 | 312.8 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA-2-E | Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic | Eukaryotes | 501 | 0.40 | Binding ≤ 10μM |
| AOFB-2-E | Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic | Eukaryotes | 1288 | 0.37 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA_BOVIN | P21398 | Monoamine Oxidase A, Bovin | 501.187234 | 0.40 | Binding ≤ 1μM |
| AOFA_BOVIN | P21398 | Monoamine Oxidase A, Bovin | 501.187234 | 0.40 | Binding ≤ 10μM |
| AOFB_BOVIN | P56560 | Monoamine Oxidase B, Bovin | 1288.24955 | 0.37 | 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 |
