| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 12th, 2009 | 28 | Yes |
Popular Name: (1S)-1-benzyl-6-benzyloxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline (1S)-1-benzyl-6-benzyloxy-7-meth…
| 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) | 4.94 | 13.9 | -44.54 | 1 | 3 | 1 | 23 | 374.504 | 6 | ↓ |
| Mid Mid (pH 6-8) | 4.94 | 12.14 | -8.22 | 0 | 3 | 0 | 22 | 373.496 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DUOX2-2-E | Thyroid Oxidase 2 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 2700 | 0.28 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DUOX2_HUMAN | Q9NRD8 | Thyroid Oxidase 2, Human | 2700 | 0.28 | Binding ≤ 10μM |
