| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 23rd, 2008 | 13 | 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) | 1.10 | 0.75 | -11.2 | 2 | 6 | 0 | 103 | 183.119 | 2 | ↓ |
| Hi High (pH 8-9.5) | 1.10 | 1.68 | -31.15 | 1 | 6 | -1 | 106 | 182.111 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| COMT-1-E | Catechol O-methyltransferase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1500 | 0.63 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| COMT_HUMAN | P21964 | Catechol O-methyltransferase, Human | 1500 | 0.63 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Enzymatic degradation of dopamine by COMT | |
| Enzymatic degradation of Dopamine by monoamine oxidase | |
| Methylation |
