| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 19th, 2011 | 27 | Yes |
Popular Name: (2S,3S,6S)-2-methyl-6-[3-(2-phenylbenzofuran-3-yl)prop-2-ynoxy]tetrahydropyran-3-amine (2S,3S,6S)-2-methyl-6-[3-(2-phen…
| 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) | 3.88 | 10.15 | -49.03 | 3 | 4 | 1 | 59 | 362.449 | 3 | ↓ |
| Hi High (pH 8-9.5) | 3.88 | 9.79 | -12.28 | 2 | 4 | 0 | 58 | 361.441 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 5400 | 0.27 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 8300 | 0.26 | Functional ≤ 10μM |
| Z81020-3-O | HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other | Other | 6700 | 0.27 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 6700 | 0.27 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 5400 | 0.27 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 8300 | 0.26 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.
