| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 27th, 2008 | 21 | Yes |
Popular Name: (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methyl-butanamide (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) | -1.84 | 0.66 | -252.47 | 11 | 6 | 4 | 118 | 305.511 | 14 | ↓ |
| Hi High (pH 8-9.5) | -1.84 | -0.06 | -108.26 | 9 | 6 | 2 | 114 | 303.495 | 14 | ↓ |
| Hi High (pH 8-9.5) | -1.84 | -0.47 | -98.5 | 9 | 6 | 2 | 111 | 303.495 | 14 | ↓ |
| Mid Mid (pH 6-8) | -1.84 | 0.8 | -166.78 | 10 | 6 | 3 | 116 | 304.503 | 14 | ↓ |
| 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 | 84 | 0.47 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 84 | 0.47 | Functional ≤ 10μM |
