| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 5th, 2006 | 21 | No |
Popular Name: 2-(1H-benzoimidazol-2-yl)-3-(5-nitro-2-thienyl)-prop-2-enenitrile 2-(1H-benzoimidazol-2-yl)-3-(5-n…
| 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) | 3.18 | 0.16 | -17.06 | 1 | 6 | 0 | 98 | 296.311 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z103204-3-O | A427 (cluster #3 Of 4), Other | Other | 150 | 0.45 | Functional ≤ 10μM |
| Z50185-3-O | Staphylococcus Aureus (cluster #3 Of 4), Other | Other | 6400 | 0.35 | Functional ≤ 10μM |
| Z50186-2-O | Staphylococcus Epidermidis (cluster #2 Of 2), Other | Other | 3200 | 0.37 | Functional ≤ 10μM |
| Z80008-1-O | 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other | Other | 190 | 0.45 | Functional ≤ 10μM |
| Z80112-1-O | DAN-G (cluster #1 Of 2), Other | Other | 600 | 0.41 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 260 | 0.44 | Functional ≤ 10μM |
| Z80435-1-O | RT-112 (cluster #1 Of 1), Other | Other | 360 | 0.43 | Functional ≤ 10μM |
| Z80436-1-O | RT-4 (cluster #1 Of 1), Other | Other | 270 | 0.44 | Functional ≤ 10μM |
| Z80473-1-O | SISO (cluster #1 Of 2), Other | Other | 480 | 0.42 | Functional ≤ 10μM |
| Z80546-1-O | TERT-RPE1 (Retinal Pigmented Epithelial Cells) (cluster #1 Of 1), Other | Other | 390 | 0.43 | Functional ≤ 10μM |
| Z80604-1-O | YAPC (cluster #1 Of 2), Other | Other | 210 | 0.45 | Functional ≤ 10μM |
| Z81126-1-O | KYSE-150 Cell Line (cluster #1 Of 1), Other | Other | 330 | 0.43 | Functional ≤ 10μM |
| Z81128-1-O | KYSE-520 Cell Line (cluster #1 Of 1), Other | Other | 110 | 0.46 | Functional ≤ 10μM |
| Z81130-1-O | KYSE-70 Cell Line (cluster #1 Of 1), Other | Other | 160 | 0.45 | Functional ≤ 10μM |
| Z81146-1-O | LCLC-103H Cell Line (cluster #1 Of 1), Other | Other | 160 | 0.45 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80008 | Z80008 | 5637 (Epithelial Bladder Carcinoma Cells) | 150 | 0.45 | Functional ≤ 10μM |
| Z103204 | Z103204 | A427 | 150 | 0.45 | Functional ≤ 10μM |
| Z80112 | Z80112 | DAN-G | 320 | 0.43 | Functional ≤ 10μM |
| Z81126 | Z81126 | KYSE-150 Cell Line | 330 | 0.43 | Functional ≤ 10μM |
| Z81128 | Z81128 | KYSE-520 Cell Line | 110 | 0.46 | Functional ≤ 10μM |
| Z81130 | Z81130 | KYSE-70 Cell Line | 160 | 0.45 | Functional ≤ 10μM |
| Z81146 | Z81146 | LCLC-103H Cell Line | 160 | 0.45 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 160 | 0.45 | Functional ≤ 10μM |
| Z80435 | Z80435 | RT-112 | 360 | 0.43 | Functional ≤ 10μM |
| Z80436 | Z80436 | RT-4 | 270 | 0.44 | Functional ≤ 10μM |
| Z80473 | Z80473 | SISO | 310 | 0.43 | Functional ≤ 10μM |
| Z50185 | Z50185 | Staphylococcus Aureus | 6400 | 0.35 | Functional ≤ 10μM |
| Z50186 | Z50186 | Staphylococcus Epidermidis | 3200 | 0.37 | Functional ≤ 10μM |
| Z80546 | Z80546 | TERT-RPE1 (Retinal Pigmented Epithelial Cells) | 390 | 0.43 | Functional ≤ 10μM |
| Z80604 | Z80604 | YAPC | 160 | 0.45 | Functional ≤ 10μM |
