| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 12th, 2010 | 21 | No |
Popular Name: (E)-2-(1,3-benzothiazol-2-yl)-3-(5-nitro-2-thienyl)prop-2-enenitrile (E)-2-(1,3-benzothiazol-2-yl)-3-…
| 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) | 3.75 | 8.7 | -22.03 | 0 | 5 | 0 | 83 | 313.363 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z103204-3-O | A427 (cluster #3 Of 4), Other | Other | 380 | 0.43 | Functional ≤ 10μM |
| Z80008-1-O | 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other | Other | 620 | 0.41 | Functional ≤ 10μM |
| Z80112-1-O | DAN-G (cluster #1 Of 2), Other | Other | 720 | 0.41 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 830 | 0.41 | Functional ≤ 10μM |
| Z80473-1-O | SISO (cluster #1 Of 2), Other | Other | 640 | 0.41 | Functional ≤ 10μM |
| Z80604-1-O | YAPC (cluster #1 Of 2), Other | Other | 420 | 0.43 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80008 | Z80008 | 5637 (Epithelial Bladder Carcinoma Cells) | 620 | 0.41 | Functional ≤ 10μM |
| Z103204 | Z103204 | A427 | 380 | 0.43 | Functional ≤ 10μM |
| Z80112 | Z80112 | DAN-G | 720 | 0.41 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 830 | 0.41 | Functional ≤ 10μM |
| Z80473 | Z80473 | SISO | 640 | 0.41 | Functional ≤ 10μM |
| Z80604 | Z80604 | YAPC | 420 | 0.43 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.