| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 28th, 2009 | 25 | No |
Popular Name: 1-(3-hydroxy-4-methoxy-phenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione 1-(3-hydroxy-4-methoxy-phenyl)-2…
| 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) | 1.58 | 4.28 | -12.22 | 1 | 7 | 0 | 91 | 346.335 | 7 | ↓ |
| Hi High (pH 8-9.5) | 1.58 | 5.22 | -51.03 | 0 | 7 | -1 | 94 | 345.327 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80186-6-O | K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other | Other | 25 | 0.43 | Functional ≤ 10μM |
| Z80471-3-O | SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #3 Of 3), Other | Other | 524 | 0.35 | Functional ≤ 10μM |
| Z80928-6-O | HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other | Other | 35 | 0.42 | Functional ≤ 10μM |
| Z81252-3-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other | Other | 40 | 0.41 | Functional ≤ 10μM |
| Z81057-2-O | HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 5), Other | Other | 35 | 0.42 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 35 | 0.42 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 25 | 0.43 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 40 | 0.41 | Functional ≤ 10μM |
| Z80471 | Z80471 | SH-SY5 (Bone Marrow Neuroblastoma Cells) | 524 | 0.35 | Functional ≤ 10μM |
| Z81057 | Z81057 | HUVEC (Umbilical Vein Endothelial Cells) | 35 | 0.42 | ADME/T ≤ 10μM |
