| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 11th, 2009 | 19 | Yes |
Popular Name: (6aS)-2,3-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (6aS)-2,3-dimethoxy-6a,7,8,9-tet…
| 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) | 0.67 | 4.19 | -14.76 | 0 | 5 | 0 | 51 | 260.293 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 0.67 | 4.54 | -51.25 | 1 | 5 | 1 | 53 | 261.301 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80186-1-O | K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other | Other | 488 | 0.47 | Functional ≤ 10μM |
| Z80493-2-O | SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other | Other | 1700 | 0.43 | Functional ≤ 10μM |
| Z80768-1-O | CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other | Other | 82 | 0.52 | Functional ≤ 10μM |
| Z81034-3-O | A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other | Other | 64 | 0.53 | Functional ≤ 10μM |
| Z81072-1-O | Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other | Other | 2200 | 0.42 | Functional ≤ 10μM |
| Z81186-1-O | LS174T (Colon Adencocarcinoma Cells) (cluster #1 Of 2), Other | Other | 1400 | 0.43 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81034 | Z81034 | A2780 (Ovarian Carcinoma Cells) | 155 | 0.50 | Functional ≤ 10μM |
| Z80768 | Z80768 | CH1 (Ovarian Carcinoma Cells) | 110 | 0.51 | Functional ≤ 10μM |
| Z81072 | Z81072 | Jurkat (Acute Leukemic T-cells) | 2200 | 0.42 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 1000 | 0.44 | Functional ≤ 10μM |
| Z81186 | Z81186 | LS174T (Colon Adencocarcinoma Cells) | 1400 | 0.43 | Functional ≤ 10μM |
| Z80493 | Z80493 | SK-OV-3 (Ovarian Carcinoma Cells) | 1700 | 0.43 | Functional ≤ 10μM |
