| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 29th, 2008 | 22 | Yes |
Popular Name: (11R)-11-(2-chlorophenyl)-6,11-dihydro-5H-benzo[c][1]benzazepine (11R)-11-(2-chlorophenyl)-6,11-d…
None
| 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) | 5.12 | 11.49 | -5.09 | 1 | 1 | 0 | 12 | 305.808 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80166-4-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other | Other | 1200 | 0.38 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 2700 | 0.35 | Functional ≤ 10μM |
| Z80682-2-O | A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other | Other | 5400 | 0.34 | Functional ≤ 10μM |
| Z81020-4-O | HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other | Other | 900 | 0.38 | Functional ≤ 10μM |
| Z81247-2-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other | Other | 1100 | 0.38 | Functional ≤ 10μM |
| Z81252-3-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other | Other | 1300 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 5400 | 0.34 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 1100 | 0.38 | Functional ≤ 10μM |
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 900 | 0.38 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 1200 | 0.38 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 2700 | 0.35 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 1300 | 0.37 | Functional ≤ 10μM |
