| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 10th, 2009 | 30 | Yes |
Popular Name: N-(2-aminophenyl)-4-[[(3,4-difluorophenyl)methyl-(2-hydroxyethyl)amino]methyl]benzamide N-(2-aminophenyl)-4-[[(3,4-diflu…
| 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) | 3.09 | 7.78 | -65.17 | 5 | 5 | 1 | 80 | 412.46 | 8 | ↓ |
| Hi High (pH 8-9.5) | 3.09 | 5.42 | -21.88 | 4 | 5 | 0 | 79 | 411.452 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80928-3-O | HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other | Other | 800 | 0.28 | Functional ≤ 10μM |
| Z81020-4-O | HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other | Other | 1 | 0.42 | Functional ≤ 10μM |
| Z81331-1-O | SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other | Other | 3600 | 0.25 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 800 | 0.28 | Functional ≤ 10μM |
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 1 | 0.42 | Functional ≤ 10μM |
| Z81331 | Z81331 | SW-620 (Colon Adenocarcinoma Cells) | 3600 | 0.25 | Functional ≤ 10μM |
