| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 13th, 2010 | 25 | No |
Popular Name: 1,1-dimethyl-3-(3-morpholinopropyl)-3-[(3-nitrophenyl)methyl]urea 1,1-dimethyl-3-(3-morpholinoprop…
| 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) | 1.33 | 6.61 | -11.51 | 0 | 8 | 0 | 82 | 350.419 | 7 | ↓ |
| Mid Mid (pH 6-8) | 1.33 | 9.14 | -51.89 | 1 | 8 | 1 | 83 | 351.427 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80186-1-O | K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other | Other | 2240 | 0.32 | Functional ≤ 10μM |
| Z81115-1-O | KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other | Other | 170 | 0.38 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 2240 | 0.32 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 170 | 0.38 | Functional ≤ 10μM |
