| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 10th, 2009 | 26 | Yes |
Popular Name: (1S)-1-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]propan-1-ol (1S)-1-[4-[(1,3-dimethylpyrazolo…
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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) | 4.53 | 7.97 | -13.37 | 2 | 5 | 0 | 63 | 346.434 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 4.53 | 8.36 | -31.36 | 3 | 5 | 1 | 64 | 347.442 | 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 | 140 | 0.37 | Functional ≤ 10μM |
| Z80928-5-O | HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other | Other | 330 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 330 | 0.35 | Functional ≤ 10μM |
| Z80712 | Z80712 | T47D (Breast Carcinoma Cells) | 140 | 0.37 | Functional ≤ 10μM |
