| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 24th, 2004 | 21 | No |
Popular Name: hydrazinecarbothioamide, 2-[(2-hydroxy-3-methoxyphenyl)methylene]-N-phenyl- hydrazinecarbothioamide, 2-[(2-h…
| 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) | 2.86 | 6.26 | -13.8 | 3 | 5 | 0 | 66 | 301.371 | 6 | ↓ |
| Hi High (pH 8-9.5) | 2.86 | 7.19 | -44.42 | 2 | 5 | -1 | 69 | 300.363 | 6 | ↓ |
| Hi High (pH 8-9.5) | 3.01 | 7.07 | -44.96 | 2 | 5 | -1 | 71 | 300.363 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.01 | 8.23 | -17.75 | 3 | 5 | 0 | 72 | 301.371 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 3000 | 0.37 | Functional ≤ 10μM |
| Z81247-2-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other | Other | 1700 | 0.38 | Functional ≤ 10μM |
| Z81331-6-O | SW-620 (Colon Adenocarcinoma Cells) (cluster #6 Of 6), Other | Other | 1600 | 0.39 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 1700 | 0.38 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 3000 | 0.37 | Functional ≤ 10μM |
| Z81331 | Z81331 | SW-620 (Colon Adenocarcinoma Cells) | 1600 | 0.39 | Functional ≤ 10μM |
