| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 7th, 2004 | 17 | No |
Popular Name: Benzyltrisulfide Benzyltrisulfide
Find On: PubMed — Wikipedia — Google
CAS Number: 6493-73-8
| 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) | 5.03 | 2.82 | -4.03 | 0 | 0 | 0 | 0 | 278.467 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80164-5-O | HT-1080 (Fibrosarcoma Cells) (cluster #5 Of 6), Other | Other | 1900 | 0.47 | Functional ≤ 10μM |
| Z80224-11-O | MCF7 (Breast Carcinoma Cells) (cluster #11 Of 14), Other | Other | 6600 | 0.43 | Functional ≤ 10μM |
| Z80355-1-O | OVCAR-4 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other | Other | 1400 | 0.48 | Functional ≤ 10μM |
| Z81024-5-O | NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other | Other | 5100 | 0.44 | Functional ≤ 10μM |
| Z81034-7-O | A2780 (Ovarian Carcinoma Cells) (cluster #7 Of 10), Other | Other | 400 | 0.53 | Functional ≤ 10μM |
| Z81072-4-O | Jurkat (Acute Leukemic T-cells) (cluster #4 Of 10), Other | Other | 350 | 0.53 | Functional ≤ 10μM |
| Z81247-9-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #9 Of 9), Other | Other | 2500 | 0.46 | Functional ≤ 10μM |
| Z81252-7-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other | Other | 2400 | 0.46 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81034 | Z81034 | A2780 (Ovarian Carcinoma Cells) | 400 | 0.53 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 2500 | 0.46 | Functional ≤ 10μM |
| Z80164 | Z80164 | HT-1080 (Fibrosarcoma Cells) | 1900 | 0.47 | Functional ≤ 10μM |
| Z81072 | Z81072 | Jurkat (Acute Leukemic T-cells) | 350 | 0.53 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 6600 | 0.43 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 2400 | 0.46 | Functional ≤ 10μM |
| Z81024 | Z81024 | NCI-H460 (Non-small Cell Lung Carcinoma) | 5100 | 0.44 | Functional ≤ 10μM |
| Z80355 | Z80355 | OVCAR-4 (Ovarian Adenocarcinoma Cells) | 1400 | 0.48 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.