| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 7th, 2009 | 25 | Yes |
Popular Name: dimethoxyBLAH dimethoxyBLAH
| 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) | 4.02 | 11.28 | -44.36 | 1 | 3 | 1 | 23 | 334.439 | 2 | ↓ |
| Mid Mid (pH 6-8) | 4.02 | 8.96 | -8.77 | 0 | 3 | 0 | 22 | 333.431 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80164-1-O | HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other | Other | 59 | 0.40 | Functional ≤ 10μM |
| Z80928-6-O | HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other | Other | 49 | 0.41 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 49.3 | 0.41 | Functional ≤ 10μM |
| Z80164 | Z80164 | HT-1080 (Fibrosarcoma Cells) | 59.1 | 0.40 | Functional ≤ 10μM |
