| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 10th, 2009 | 24 | No |
Popular Name: 2-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]ethylamino]acetic 2-[2-[4,7-bis(carboxymethyl)-1,4…
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) | -4.83 | 4.69 | -103.54 | 3 | 10 | -1 | 148 | 345.376 | 9 | ↓ |
| Hi High (pH 8-9.5) | -4.83 | 3.33 | -139.69 | 2 | 10 | -2 | 143 | 344.368 | 9 | ↓ |
| Mid Mid (pH 6-8) | -4.83 | 3.55 | -130.5 | 4 | 10 | 0 | 149 | 346.384 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80166-9-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #9 Of 12), Other | Other | 4700 | 0.31 | Functional ≤ 10μM |
| Z81247-6-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #6 Of 9), Other | Other | 5700 | 0.31 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 5700 | 0.31 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 4700 | 0.31 | Functional ≤ 10μM |
