| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2008 | 22 | Yes |
Popular Name: (3-amino-4-chloro-phenyl)-(3,4,5-trimethoxyphenyl)methanone (3-amino-4-chloro-phenyl)-(3,4,5…
None
| 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) | 3.11 | 5.34 | -9.02 | 2 | 5 | 0 | 71 | 321.76 | 5 | ↓ |
| 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 | 4000 | 0.34 | Functional ≤ 10μM |
| Z80555-1-O | TSGH (cluster #1 Of 1), Other | Other | 4000 | 0.34 | Functional ≤ 10μM |
| Z81115-1-O | KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other | Other | 800 | 0.39 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 4000 | 0.34 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 3800 | 0.34 | Functional ≤ 10μM |
| Z80555 | Z80555 | TSGH | 4000 | 0.34 | Functional ≤ 10μM |
