| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 10th, 2009 | 32 | Yes |
Popular Name: N-(2-aminophenyl)-4-[[2-hydroxyethyl-[(1-methylindol-3-yl)methyl]amino]methyl]benzamide N-(2-aminophenyl)-4-[[2-hydroxye…
| 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) | 3.05 | 9.54 | -49 | 5 | 6 | 1 | 85 | 429.544 | 8 | ↓ |
| Hi High (pH 8-9.5) | 3.05 | 7.28 | -17.48 | 4 | 6 | 0 | 84 | 428.536 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 8400 | 0.22 | Functional ≤ 10μM |
| Z80928-3-O | HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other | Other | 5700 | 0.23 | Functional ≤ 10μM |
| Z81020-4-O | HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other | Other | 4 | 0.37 | Functional ≤ 10μM |
| Z81331-1-O | SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other | Other | 4500 | 0.23 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 5700 | 0.23 | Functional ≤ 10μM |
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 3.5 | 0.37 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 8400 | 0.22 | Functional ≤ 10μM |
| Z81331 | Z81331 | SW-620 (Colon Adenocarcinoma Cells) | 4500 | 0.23 | Functional ≤ 10μM |
