| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 12th, 2010 | 24 | No |
Popular Name: (4S)-2-amino-4-(5-bromo-3-pyridyl)-4H-pyrano[2,3-f]isoquinoline-3-carbonitrile (4S)-2-amino-4-(5-bromo-3-pyridy…
| 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) | 2.52 | 5.63 | -10.15 | 2 | 5 | 0 | 85 | 379.217 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 2.52 | 6.1 | -46 | 3 | 5 | 1 | 86 | 380.225 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80712-2-O | T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other | Other | 120 | 0.40 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80712 | Z80712 | T47D (Breast Carcinoma Cells) | 120 | 0.40 | Functional ≤ 10μM |
![4H-pyrano[2,3-f]isoquinoline](http://zinc12.docking.org/img/rings/516815.gif)
![4-(3-pyridyl)-4H-pyrano[2,3-f]isoquinoline](http://zinc12.docking.org/img/rings/516814.gif)
