| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2011 | 40 | No |
Popular Name: ethyl ethyl
| 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) | 5.92 | 13.7 | -18.01 | 2 | 6 | 0 | 96 | 555.8 | 6 | ↓ |
| Mid Mid (pH 6-8) | 5.92 | 14.08 | -56.64 | 3 | 6 | 1 | 97 | 556.808 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z103202-1-O | 8505C (cluster #1 Of 2), Other | Other | 5320 | 0.18 | Functional ≤ 10μM |
| Z80682-3-O | A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other | Other | 5390 | 0.18 | Functional ≤ 10μM |
| Z81034-2-O | A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other | Other | 3900 | 0.19 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z103202 | Z103202 | 8505C | 5320 | 0.18 | Functional ≤ 10μM |
| Z81034 | Z81034 | A2780 (Ovarian Carcinoma Cells) | 3900 | 0.19 | Functional ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 5390 | 0.18 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.
