| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 26th, 2008 | 26 | No |
Popular Name: S-(7-Oxo-7-((4-phenylthiazol-2-yl)amino)heptyl) 2-methylpropanethioate S-(7-Oxo-7-((4-phenylthiazol-2-y…
Find On: PubMed — Wikipedia — Google
CAS Numbers: 848354-66-5 , [848354-66-5]
| 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) | 5.43 | 11.99 | -14.17 | 1 | 4 | 0 | 59 | 390.574 | 11 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80021-2-O | A498 (Renal Carcinoma Cells) (cluster #2 Of 5), Other | Other | 6800 | 0.28 | Functional ≤ 10μM |
| Z80120-1-O | DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 2300 | 0.30 | Functional ≤ 10μM |
| Z80125-1-O | DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other | Other | 4500 | 0.29 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 9500 | 0.27 | Functional ≤ 10μM |
| Z80493-2-O | SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other | Other | 4500 | 0.29 | Functional ≤ 10μM |
| Z80502-1-O | SNB-78 (Glioblastoma Cells) (cluster #1 Of 2), Other | Other | 9100 | 0.27 | Functional ≤ 10μM |
| Z80514-1-O | St-4 (Stomach Carcinoma Cells) (cluster #1 Of 1), Other | Other | 5000 | 0.29 | Functional ≤ 10μM |
| Z80712-2-O | T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other | Other | 8300 | 0.27 | Functional ≤ 10μM |
| Z80928-3-O | HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other | Other | 3000 | 0.30 | Functional ≤ 10μM |
| Z81024-1-O | NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other | Other | 2100 | 0.31 | Functional ≤ 10μM |
| Z81184-1-O | LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other | Other | 1100 | 0.32 | Functional ≤ 10μM |
| Z81248-1-O | Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other | Other | 4300 | 0.29 | Functional ≤ 10μM |
| Z81252-3-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other | Other | 4400 | 0.29 | Functional ≤ 10μM |
| Z81280-1-O | NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other | Other | 2600 | 0.30 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80021 | Z80021 | A498 (Renal Carcinoma Cells) | 6800 | 0.28 | Functional ≤ 10μM |
| Z80120 | Z80120 | DLD-1 (Colon Adenocarcinoma Cells) | 2300 | 0.30 | Functional ≤ 10μM |
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 4500 | 0.29 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 1300 | 0.32 | Functional ≤ 10μM |
| Z81184 | Z81184 | LOX IMVI (Melanoma Cells) | 1100 | 0.32 | Functional ≤ 10μM |
| Z81248 | Z81248 | Malme-3M (Melanoma Cells) | 4300 | 0.29 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 2300 | 0.30 | Functional ≤ 10μM |
| Z81280 | Z81280 | NCI-H226 (Non-small Cell Lung Carcinoma Cells) | 2600 | 0.30 | Functional ≤ 10μM |
| Z81024 | Z81024 | NCI-H460 (Non-small Cell Lung Carcinoma) | 2000 | 0.31 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 9500 | 0.27 | Functional ≤ 10μM |
| Z80493 | Z80493 | SK-OV-3 (Ovarian Carcinoma Cells) | 4500 | 0.29 | Functional ≤ 10μM |
| Z80502 | Z80502 | SNB-78 (Glioblastoma Cells) | 9100 | 0.27 | Functional ≤ 10μM |
| Z80514 | Z80514 | St-4 (Stomach Carcinoma Cells) | 5000 | 0.29 | Functional ≤ 10μM |
| Z80712 | Z80712 | T47D (Breast Carcinoma Cells) | 8300 | 0.27 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.