| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 28th, 2005 | 20 | 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) | 2.41 | -0.26 | -45.3 | 1 | 6 | -1 | 106 | 272.236 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| COMT-1-E | Catechol O-methyltransferase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 690 | 0.43 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| COMT_RAT | P22734 | Catechol O-methyltransferase, Rat | 3.7 | 0.59 | Binding ≤ 1μM |
| COMT_RAT | P22734 | Catechol O-methyltransferase, Rat | 3.7 | 0.59 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Enzymatic degradation of dopamine by COMT | |
| Enzymatic degradation of Dopamine by monoamine oxidase | |
| Methylation |
