In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
June 21st, 2008 | 28 | Yes |
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) | -1.61 | 0.8 | -226.88 | 12 | 6 | 4 | 117 | 396.668 | 18 | ↓ |
Mid Mid (pH 6-8) | -1.61 | 2.84 | -341.59 | 13 | 6 | 5 | 118 | 397.676 | 18 | ↓ |
Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
Z80608-2-O | ZR-75-1 (Breast Carcinoma Cells) (cluster #2 Of 4), Other | Other | 240 | 0.33 | Functional ≤ 10μM |
Z80712-6-O | T47D (Breast Carcinoma Cells) (cluster #6 Of 7), Other | Other | 2900 | 0.28 | Functional ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
Z80712 | Z80712 | T47D (Breast Carcinoma Cells) | 2000 | 0.28 | Functional ≤ 10μM |
Z80608 | Z80608 | ZR-75-1 (Breast Carcinoma Cells) | 240 | 0.33 | Functional ≤ 10μM |