| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 27th, 2008 | 23 | Yes |
Popular Name: (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]pentanediamide (2S)-2-amino-N-[3-[4-(3-aminopro…
| 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) | -3.69 | -3.12 | -264.38 | 13 | 8 | 4 | 161 | 334.509 | 16 | ↓ |
| Hi High (pH 8-9.5) | -3.69 | -3.8 | -112.92 | 11 | 8 | 2 | 157 | 332.493 | 16 | ↓ |
| Hi High (pH 8-9.5) | -3.69 | -4.76 | -103.31 | 11 | 8 | 2 | 154 | 332.493 | 16 | ↓ |
| Mid Mid (pH 6-8) | -3.69 | -3.5 | -178.81 | 12 | 8 | 3 | 159 | 333.501 | 16 | ↓ |
| Mid Mid (pH 6-8) | -3.69 | -3.42 | -191.94 | 12 | 8 | 3 | 159 | 333.501 | 16 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81252-6-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other | Other | 177 | 0.41 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 177 | 0.41 | Functional ≤ 10μM |
