| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 10th, 2006 | 24 | No |
Popular Name: 2-hydroxy-3-[7-(2-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methyl-pyran-4-one 2-hydroxy-3-[7-(2-methoxyphenyl)…
| 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) | 2.93 | 6.55 | -49.51 | 0 | 5 | -1 | 75 | 344.412 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 2.93 | 5.78 | -14.2 | 1 | 5 | 0 | 72 | 345.42 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80712-2-O | T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other | Other | 2830 | 0.32 | Functional ≤ 10μM |
| Z80928-3-O | HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other | Other | 4099 | 0.31 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 4099 | 0.31 | Functional ≤ 10μM |
| Z80712 | Z80712 | T47D (Breast Carcinoma Cells) | 2830 | 0.32 | Functional ≤ 10μM |
