| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 16th, 2004 | 29 | Yes |
Popular Name: N-[(1R)-2-(cyclopentylamino)-2-keto-1-(2-thienyl)ethyl]-N-(2,5-dimethoxyphenyl)propiolamide N-[(1R)-2-(cyclopentylamino)-2-k…
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| 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) | 3.55 | 9.57 | -19.25 | 1 | 6 | 0 | 68 | 412.511 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80008-1-O | 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other | Other | 300 | 0.31 | Functional ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 1600 | 0.28 | Functional ≤ 10μM |
| Z80711-1-O | NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other | Other | 300 | 0.31 | Functional ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other | Other | 5700 | 0.25 | Functional ≤ 10μM |
| Z80933-1-O | HEY (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other | Other | 1500 | 0.28 | Functional ≤ 10μM |
| Z81245-1-O | MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other | Other | 500 | 0.30 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80008 | Z80008 | 5637 (Epithelial Bladder Carcinoma Cells) | 300 | 0.31 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 4700 | 0.26 | Functional ≤ 10μM |
| Z80933 | Z80933 | HEY (Ovarian Carcinoma Cells) | 1500 | 0.28 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 1600 | 0.28 | Functional ≤ 10μM |
| Z81245 | Z81245 | MDA-MB-435 (Breast Carcinoma Cells) | 500 | 0.30 | Functional ≤ 10μM |
| Z80711 | Z80711 | NCI/ADR-RES (Breast Carcinoma Cells) | 300 | 0.31 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.
