| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2009 | 25 | No |
Popular Name: (1S)-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (1S)-1-[(4-phenylphenyl)methyl]-…
| 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) | 4.28 | 7.46 | -48.8 | 4 | 3 | 1 | 57 | 332.423 | 3 | ↓ |
| Mid Mid (pH 6-8) | 4.28 | 6.28 | -8.91 | 3 | 3 | 0 | 52 | 331.415 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 3800 | 0.30 | Functional ≤ 10μM |
| Z80742-1-O | C6 (Glioma Cells) (cluster #1 Of 3), Other | Other | 2600 | 0.31 | Functional ≤ 10μM |
| Z81247-2-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other | Other | 3000 | 0.31 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80742 | Z80742 | C6 (Glioma Cells) | 2600 | 0.31 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 3000 | 0.31 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 3800 | 0.30 | Functional ≤ 10μM |
