| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 4th, 2009 | 18 | Yes |
Popular Name: (6aS)-2-hydroxy-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (6aS)-2-hydroxy-3-methoxy-6a,7,8…
| 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) | 0.36 | 2.1 | -16.93 | 1 | 5 | 0 | 62 | 246.266 | 1 | ↓ |
| Hi High (pH 8-9.5) | 0.36 | 3.03 | -62.09 | 0 | 5 | -1 | 65 | 245.258 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 0.36 | 2.44 | -51.94 | 2 | 5 | 1 | 64 | 247.274 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 2700 | 0.43 | Functional ≤ 10μM |
| Z80768-1-O | CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other | Other | 200 | 0.52 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80768 | Z80768 | CH1 (Ovarian Carcinoma Cells) | 200 | 0.52 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 2700 | 0.43 | Functional ≤ 10μM |
![6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one](http://zinc12.docking.org/img/rings/355.gif)
