| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 25th, 2009 | 20 | No |
Popular Name: (E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-dimethyl-prop-2-enamide (E)-2-cyano-3-(3,4-dihydroxy-5-n…
| 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) | 0.44 | 2.09 | -11.86 | 2 | 8 | 0 | 130 | 277.236 | 3 | ↓ |
| Mid Mid (pH 6-8) | 0.44 | 3.14 | -43.67 | 1 | 8 | -1 | 133 | 276.228 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| COMT-1-E | Catechol O-methyltransferase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 18 | 0.54 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| COMT_RAT | P22734 | Catechol O-methyltransferase, Rat | 18 | 0.54 | Binding ≤ 1μM |
| COMT_RAT | P22734 | Catechol O-methyltransferase, Rat | 18 | 0.54 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Enzymatic degradation of dopamine by COMT | |
| Enzymatic degradation of Dopamine by monoamine oxidase | |
| Methylation |
