| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 14th, 2009 | 26 | Yes |
Popular Name: NSC-645809 NSC-645809
| 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) | 3.41 | 7.33 | -99.64 | 4 | 6 | 2 | 76 | 352.438 | 5 | ↓ |
| Hi High (pH 8-9.5) | 2.38 | 6.03 | -16.02 | 2 | 6 | 0 | 70 | 350.422 | 6 | ↓ |
| Hi High (pH 8-9.5) | 3.41 | 5.12 | -38.36 | 3 | 6 | 1 | 75 | 351.43 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.41 | 7.79 | -165.1 | 5 | 6 | 3 | 77 | 353.446 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NQO2-1-E | Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 148 | 0.37 | Binding ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 31 | 0.40 | Functional ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 2), Other | Other | 4 | 0.45 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NQO2_HUMAN | P16083 | Quinone Reductase 2, Human | 126 | 0.37 | Binding ≤ 1μM |
| NQO2_HUMAN | P16083 | Quinone Reductase 2, Human | 126 | 0.37 | Binding ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 31 | 0.40 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 1.14 | 0.48 | ADME/T ≤ 10μM |
