| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 13th, 2010 | 32 | Yes |
Popular Name: 5-[[benzyl-[(8-hydroxy-5-quinolyl)methyl]amino]methyl]quinolin-8-ol 5-[[benzyl-[(8-hydroxy-5-quinoly…
| 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) | 4.52 | 8.63 | -57.9 | 3 | 5 | 1 | 71 | 422.508 | 6 | ↓ |
| Hi High (pH 8-9.5) | 4.52 | 8.42 | -112.24 | 0 | 5 | -2 | 75 | 419.484 | 6 | ↓ |
| Hi High (pH 8-9.5) | 4.52 | 7.66 | -61.18 | 1 | 5 | -1 | 72 | 420.492 | 6 | ↓ |
| Mid Mid (pH 6-8) | 4.52 | 9.4 | -72.23 | 2 | 5 | 0 | 74 | 421.5 | 6 | ↓ |
| Mid Mid (pH 6-8) | 4.52 | 6.9 | -16.37 | 2 | 5 | 0 | 69 | 421.5 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80211-1-O | LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 91 | 0.31 | Functional ≤ 10μM |
| Z80224-5-O | MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other | Other | 97 | 0.31 | Functional ≤ 10μM |
| Z80390-3-O | PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other | Other | 258 | 0.29 | Functional ≤ 10μM |
| Z80539-1-O | T98G (Glioblastoma Cells) (cluster #1 Of 1), Other | Other | 249 | 0.29 | Functional ≤ 10μM |
| Z80682-1-O | A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other | Other | 544 | 0.27 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 544 | 0.27 | Functional ≤ 10μM |
| Z80211 | Z80211 | LoVo (Colon Adenocarcinoma Cells) | 91 | 0.31 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 97 | 0.31 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 258 | 0.29 | Functional ≤ 10μM |
| Z80539 | Z80539 | T98G (Glioblastoma Cells) | 249 | 0.29 | Functional ≤ 10μM |
