| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 10th, 2009 | 27 | Yes |
Popular Name: 1-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]-2-methyl-propan-1-one 1-[4-[(1,3-dimethylpyrazolo[3,4-…
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| 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) | 5.11 | 10.98 | -13.24 | 1 | 5 | 0 | 60 | 358.445 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 5.11 | 11.37 | -36.27 | 2 | 5 | 1 | 61 | 359.453 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80712-2-O | T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other | Other | 440 | 0.33 | Functional ≤ 10μM |
| Z80928-5-O | HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other | Other | 390 | 0.33 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 390 | 0.33 | Functional ≤ 10μM |
| Z80712 | Z80712 | T47D (Breast Carcinoma Cells) | 440 | 0.33 | Functional ≤ 10μM |
