| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 14th, 2009 | 24 | Yes |
Popular Name: DNC007105 DNC007105
None
| 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) | 2.66 | 5.9 | -100.6 | 4 | 6 | 2 | 76 | 324.384 | 3 | ↓ |
| Hi High (pH 8-9.5) | 1.62 | 4.28 | -16.4 | 2 | 6 | 0 | 70 | 322.368 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.66 | 3.38 | -38.61 | 3 | 6 | 1 | 75 | 323.376 | 3 | ↓ |
| Mid Mid (pH 6-8) | 2.66 | 6.36 | -164.95 | 5 | 6 | 3 | 77 | 325.392 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NQO1-1-E | Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.29 | Binding ≤ 10μM |
| NQO2-1-E | Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 83 | 0.41 | Binding ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 48 | 0.43 | Functional ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 2), Other | Other | 2 | 0.51 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NQO2_HUMAN | P16083 | Quinone Reductase 2, Human | 296 | 0.38 | Binding ≤ 1μM |
| NQO1_HUMAN | P15559 | Quinone Reductase 1), Human | 10000 | 0.29 | Binding ≤ 10μM |
| NQO2_HUMAN | P16083 | Quinone Reductase 2, Human | 296 | 0.38 | Binding ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 48 | 0.43 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 0.37 | 0.55 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Regulation of ornithine decarboxylase (ODC) |
