| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 16th, 2005 | 19 | No |
Popular Name: 2-(1H-benzoimidazol-2-yl)-3-(3-pyridyl)prop-2-enenitrile 2-(1H-benzoimidazol-2-yl)-3-(3-p…
| 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) | 1.97 | 6.62 | -8.48 | 1 | 4 | 0 | 65 | 246.273 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| mp | 228 | MolMall (formerly Molecular Diversity Preservation International) |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z103204-1-O | A427 (cluster #1 Of 4), Other | Other | 3290 | 0.40 | Functional ≤ 10μM |
| Z80008-1-O | 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other | Other | 1790 | 0.42 | Functional ≤ 10μM |
| Z80112-1-O | DAN-G (cluster #1 Of 2), Other | Other | 3270 | 0.40 | Functional ≤ 10μM |
| Z80224-5-O | MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other | Other | 3150 | 0.41 | Functional ≤ 10μM |
| Z80473-1-O | SISO (cluster #1 Of 2), Other | Other | 3020 | 0.41 | Functional ≤ 10μM |
| Z80604-1-O | YAPC (cluster #1 Of 2), Other | Other | 4920 | 0.39 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80008 | Z80008 | 5637 (Epithelial Bladder Carcinoma Cells) | 1790 | 0.42 | Functional ≤ 10μM |
| Z103204 | Z103204 | A427 | 3290 | 0.40 | Functional ≤ 10μM |
| Z80112 | Z80112 | DAN-G | 3270 | 0.40 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 3150 | 0.41 | Functional ≤ 10μM |
| Z80473 | Z80473 | SISO | 3020 | 0.41 | Functional ≤ 10μM |
| Z80604 | Z80604 | YAPC | 4920 | 0.39 | Functional ≤ 10μM |
