| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 5th, 2010 | 35 | No |
Popular Name: (2R,4S)-2-(1H-indol-3-yl)-N-octadecyl-thiazolidine-4-carboxamide (2R,4S)-2-(1H-indol-3-yl)-N-octa…
| 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) | 9.03 | 15.95 | -9.41 | 3 | 4 | 0 | 57 | 499.809 | 19 | ↓ |
| Mid Mid (pH 6-8) | 9.03 | 17.03 | -41.79 | 4 | 4 | 1 | 61 | 500.817 | 19 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80125-1-O | DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other | Other | 8900 | 0.20 | Functional ≤ 10μM |
| Z81041-2-O | Prostatic Carcinoma Cells (cluster #2 Of 2), Other | Other | 1300 | 0.24 | Functional ≤ 10μM |
| Z81048-2-O | TSU (Prostatic Carcinoma Cells) (cluster #2 Of 2), Other | Other | 4400 | 0.21 | Functional ≤ 10μM |
| Z81170-1-O | LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other | Other | 2100 | 0.23 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 8900 | 0.20 | Functional ≤ 10μM |
| Z81170 | Z81170 | LNCaP (Prostate Carcinoma) | 2100 | 0.23 | Functional ≤ 10μM |
| Z81041 | Z81041 | Prostatic Carcinoma Cells | 1300 | 0.24 | Functional ≤ 10μM |
| Z81048 | Z81048 | TSU (Prostatic Carcinoma Cells) | 4400 | 0.21 | Functional ≤ 10μM |
