| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2011 | 42 | No |
Popular Name: isopropyl isopropyl
| 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) | 6.68 | 15.14 | -18.6 | 2 | 6 | 0 | 96 | 583.854 | 6 | ↓ |
| Mid Mid (pH 6-8) | 6.68 | 15.44 | -54.48 | 3 | 6 | 1 | 97 | 584.862 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z103202-1-O | 8505C (cluster #1 Of 2), Other | Other | 3510 | 0.18 | Functional ≤ 10μM |
| Z103205-2-O | A431 (cluster #2 Of 4), Other | Other | 3110 | 0.18 | Functional ≤ 10μM |
| Z80166-10-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #10 Of 12), Other | Other | 3470 | 0.18 | Functional ≤ 10μM |
| Z80224-2-O | MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other | Other | 3520 | 0.18 | Functional ≤ 10μM |
| Z80526-1-O | SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other | Other | 3470 | 0.18 | Functional ≤ 10μM |
| Z80682-3-O | A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other | Other | 3170 | 0.18 | Functional ≤ 10μM |
| Z80847-2-O | FaDu (Pharyngeal Carcinoma Cells) (cluster #2 Of 3), Other | Other | 5480 | 0.18 | Functional ≤ 10μM |
| Z80928-4-O | HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other | Other | 4820 | 0.18 | Functional ≤ 10μM |
| Z81034-2-O | A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other | Other | 1700 | 0.19 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z103202 | Z103202 | 8505C | 3510 | 0.18 | Functional ≤ 10μM |
| Z81034 | Z81034 | A2780 (Ovarian Carcinoma Cells) | 1700 | 0.19 | Functional ≤ 10μM |
| Z103205 | Z103205 | A431 | 3110 | 0.18 | Functional ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 3170 | 0.18 | Functional ≤ 10μM |
| Z80847 | Z80847 | FaDu (Pharyngeal Carcinoma Cells) | 5480 | 0.18 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 4820 | 0.18 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 3470 | 0.18 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 3520 | 0.18 | Functional ≤ 10μM |
| Z80526 | Z80526 | SW480 (Colon Adenocarcinoma Cells) | 3470 | 0.18 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.
