| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 31st, 2006 | 24 | No |
Popular Name: Go-Y022 Go-Y022
| 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 | 4.98 | -13.77 | 2 | 5 | 0 | 76 | 326.348 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2D6-2-E | Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 600 | 0.36 | ADME/T ≤ 10μM |
| Z100732-1-O | CNE (Nasopharyngeal Carcinoma Cells) (cluster #1 Of 1), Other | Other | 6800 | 0.30 | Functional ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 2300 | 0.33 | Functional ≤ 10μM |
| Z80186-2-O | K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other | Other | 1840 | 0.33 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 2400 | 0.33 | Functional ≤ 10μM |
| Z80354-4-O | OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other | Other | 2200 | 0.33 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 3900 | 0.32 | Functional ≤ 10μM |
| Z81024-5-O | NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other | Other | 1530 | 0.34 | Functional ≤ 10μM |
| Z81170-1-O | LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other | Other | 2700 | 0.32 | Functional ≤ 10μM |
| Z81252-1-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other | Other | 2800 | 0.32 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100732 | Z100732 | CNE (Nasopharyngeal Carcinoma Cells) | 6800 | 0.30 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 2300 | 0.33 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 1840 | 0.33 | Functional ≤ 10μM |
| Z81170 | Z81170 | LNCaP (Prostate Carcinoma) | 1400 | 0.34 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 120 | 0.40 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 2800 | 0.32 | Functional ≤ 10μM |
| Z81024 | Z81024 | NCI-H460 (Non-small Cell Lung Carcinoma) | 1530 | 0.34 | Functional ≤ 10μM |
| Z80354 | Z80354 | OVCAR-3 (Ovarian Adenocarcinoma Cells) | 2200 | 0.33 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 1250 | 0.34 | Functional ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 600 | 0.36 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Fatty acids | |
| Miscellaneous substrates | |
| Xenobiotics |
