| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 5th, 2009 | 26 | Yes |
Popular Name: 1-benzyl-3-oxopiperidine-4-carboxylic acid 1-benzyl-3-oxopiperidine-4-carbo…
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CAS Number: 277334-61-9
| 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) | 2.58 | 9.68 | -12.21 | 0 | 7 | 0 | 62 | 354.41 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80608-1-O | ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 1), Other | Other | 308 | 0.35 | ADME/T ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 2), Other | Other | 92 | 0.38 | ADME/T ≤ 10μM |
| Z81247-1-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other | Other | 30 | 0.41 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 91.5 | 0.38 | ADME/T ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 29.6 | 0.41 | ADME/T ≤ 10μM |
| Z80608 | Z80608 | ZR-75-1 (Breast Carcinoma Cells) | 308 | 0.35 | ADME/T ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.