In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
August 19th, 2011 | 37 | 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) | 4.90 | 17.09 | -90.98 | 4 | 7 | 2 | 72 | 504.654 | 10 | ↓ |
Hi High (pH 8-9.5) | 4.90 | 14.5 | -8.72 | 2 | 7 | 0 | 69 | 502.638 | 10 | ↓ |
Mid Mid (pH 6-8) | 4.90 | 16.72 | -45.55 | 3 | 7 | 1 | 71 | 503.646 | 10 | ↓ |
Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
Z80125-1-O | DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other | Other | 3320 | 0.21 | Functional ≤ 10μM |
Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 1830 | 0.22 | Functional ≤ 10μM |
Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 3130 | 0.21 | Functional ≤ 10μM |
Z80928-3-O | HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other | Other | 820 | 0.23 | Functional ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 3320 | 0.21 | Functional ≤ 10μM |
Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 820 | 0.23 | Functional ≤ 10μM |
Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 1830 | 0.22 | Functional ≤ 10μM |
Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 3130 | 0.21 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.