| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 26th, 2008 | 22 | No |
Popular Name: 1-[(5R)-3-(2-hydroxyphenyl)-5-(m-tolyl)-4,5-dihydropyrazol-1-yl]ethanone 1-[(5R)-3-(2-hydroxyphenyl)-5-(m…
| 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) | 3.29 | 7.41 | -10.8 | 1 | 4 | 0 | 53 | 294.354 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ABP1-2-E | Diamine Oxidase (cluster #2 Of 4), Eukaryotic | Eukaryotes | 8000 | 0.32 | Binding ≤ 10μM |
| AOC2-1-E | Retina-specific Amine Oxidase, Copper Containing (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5500 | 0.33 | Binding ≤ 10μM |
| AOC3-2-E | Amine Oxidase, Copper Containing (cluster #2 Of 2), Eukaryotic | Eukaryotes | 5500 | 0.33 | Binding ≤ 10μM |
| AOFA-2-E | Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic | Eukaryotes | 5500 | 0.33 | Binding ≤ 10μM |
| AOFB-2-E | Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic | Eukaryotes | 5500 | 0.33 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOC3_BOVIN | Q9TTK6 | Amine Oxidase, Copper Containing, Bovin | 5500 | 0.33 | Binding ≤ 10μM |
| ABP1_HUMAN | P19801 | Diamine Oxidase, Human | 8000 | 0.32 | Binding ≤ 10μM |
| AOFA_BOVIN | P21398 | Monoamine Oxidase A, Bovin | 5500 | 0.33 | Binding ≤ 10μM |
| AOFB_BOVIN | P56560 | Monoamine Oxidase B, Bovin | 5500 | 0.33 | Binding ≤ 10μM |
| AOC2_HUMAN | O75106 | Retina-specific Amine Oxidase, Copper Containing, Human | 5500 | 0.33 | 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 |
