| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 3rd, 2011 | 25 | Yes |
Popular Name: 2-[2-amino-5-[4-(diethylamino)phenyl]pyrimidin-4-yl]phenol 2-[2-amino-5-[4-(diethylamino)ph…
| 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) | 4.02 | 8.51 | -37.86 | 4 | 5 | 0 | 76 | 335.431 | 5 | ↓ |
| Mid Mid (pH 6-8) | 4.02 | 8.42 | -7.78 | 3 | 5 | 0 | 75 | 334.423 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z103205-1-O | A431 (cluster #1 Of 4), Other | Other | 77 | 0.40 | Functional ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 95 | 0.39 | Functional ≤ 10μM |
| Z80493-1-O | SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other | Other | 171 | 0.38 | Functional ≤ 10μM |
| Z80682-11-O | A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other | Other | 241 | 0.37 | Functional ≤ 10μM |
| Z81024-1-O | NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other | Other | 57 | 0.41 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z103205 | Z103205 | A431 | 76.6 | 0.40 | Functional ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 241.1 | 0.37 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 95.4 | 0.39 | Functional ≤ 10μM |
| Z81024 | Z81024 | NCI-H460 (Non-small Cell Lung Carcinoma) | 57 | 0.41 | Functional ≤ 10μM |
| Z80493 | Z80493 | SK-OV-3 (Ovarian Carcinoma Cells) | 170.6 | 0.38 | Functional ≤ 10μM |
