| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 20th, 2010 | 23 | Yes |
Popular Name: (7S)-2-[2-(hydroxymethyl)-4-pyrrolidin-1-yl-phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7S)-2-[2-(hydroxymethyl)-4-pyrr…
None
| 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) | 2.81 | 4.32 | -8.13 | 2 | 4 | 0 | 57 | 330.453 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 56 | 0.44 | Functional ≤ 10μM |
| Z80240-1-O | MDA-MB-361 (cluster #1 Of 1), Other | Other | 32 | 0.46 | Functional ≤ 10μM |
| Z80928-3-O | HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other | Other | 42 | 0.45 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 42 | 0.45 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 56 | 0.44 | Functional ≤ 10μM |
| Z80240 | Z80240 | MDA-MB-361 | 32 | 0.46 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.
