| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 19th, 2011 | 22 | No |
Popular Name: 7-methoxy-1,4-dioxido-N-(pentoxymethyl)-1,2,4-benzotriazine-1,4-diium-3-amine 7-methoxy-1,4-dioxido-N-(pentoxy…
| 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) | -0.70 | 5.31 | -30.92 | 2 | 8 | 1 | 92 | 309.346 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80186-10-O | K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other | Other | 7110 | 0.33 | Functional ≤ 10μM |
| Z80390-10-O | PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other | Other | 3630 | 0.35 | Functional ≤ 10μM |
| Z80682-11-O | A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other | Other | 5040 | 0.34 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 2810 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 2510 | 0.36 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 450 | 0.40 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 2810 | 0.35 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 3630 | 0.35 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.
