| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 22nd, 2009 | 14 | No |
| 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) | 1.00 | 1.71 | -93.99 | 1 | 7 | -2 | 129 | 197.102 | 2 | ↓ |
| Mid Mid (pH 6-8) | 1.00 | 0.71 | -45.88 | 2 | 7 | -1 | 126 | 198.11 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| COMT-1-E | Catechol O-methyltransferase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 620 | 0.62 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| COMT_RAT | P22734 | Catechol O-methyltransferase, Rat | 620 | 0.62 | Binding ≤ 1μM |
| COMT_RAT | P22734 | Catechol O-methyltransferase, Rat | 620 | 0.62 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Enzymatic degradation of dopamine by COMT | |
| Enzymatic degradation of Dopamine by monoamine oxidase | |
| Methylation |
