| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 19th, 2008 | 19 | No |
Popular Name: (2R)-6-hydroxy-2-isopropenyl-2,3-dihydrobenzo[g]benzofuran-4,5-dione (2R)-6-hydroxy-2-isopropenyl-2,3…
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| 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) | 2.53 | 6.22 | -12.4 | 1 | 4 | 0 | 64 | 256.257 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80002-1-O | 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other | Other | 2100 | 0.42 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 1000 | 0.44 | Functional ≤ 10μM |
| Z80682-1-O | A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other | Other | 1800 | 0.42 | Functional ≤ 10μM |
| Z80980-1-O | HOS (Osteosarcoma Cells) (cluster #1 Of 2), Other | Other | 2500 | 0.41 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 2300 | 0.42 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80002 | Z80002 | 1A9 (Ovarian Adenocarcinoma Cells) | 1500 | 0.43 | Functional ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 1800 | 0.42 | Functional ≤ 10μM |
| Z80980 | Z80980 | HOS (Osteosarcoma Cells) | 2500 | 0.41 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 1000 | 0.44 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 1000 | 0.44 | Functional ≤ 10μM |
