| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 25th, 2004 | 29 | Yes |
Popular Name: 3-amino-N-(4-chlorobenzyl)-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide 3-amino-N-(4-chlorobenzyl)-6-(3-…
| 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) | 4.85 | 7.77 | -13.28 | 3 | 5 | 0 | 77 | 423.925 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 4.85 | 8.09 | -33.86 | 4 | 5 | 1 | 78 | 424.933 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 9900 | 0.24 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 7400 | 0.25 | Functional ≤ 10μM |
| Z81020-7-O | HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other | Other | 9400 | 0.24 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 9400 | 0.24 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 9900 | 0.24 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 7400 | 0.25 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.