| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 27th, 2008 | 22 | Yes |
Popular Name: (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]butanediamide (2S)-2-amino-N-[3-[4-(3-aminopro…
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) | -2.74 | -3.79 | -253.38 | 13 | 8 | 4 | 161 | 320.482 | 15 | ↓ |
| Hi High (pH 8-9.5) | -2.74 | -4.51 | -114.43 | 11 | 8 | 2 | 157 | 318.466 | 15 | ↓ |
| Hi High (pH 8-9.5) | -2.74 | -5.47 | -104.63 | 11 | 8 | 2 | 154 | 318.466 | 15 | ↓ |
| Mid Mid (pH 6-8) | -2.74 | -4.12 | -193.8 | 12 | 8 | 3 | 159 | 319.474 | 15 | ↓ |
| Mid Mid (pH 6-8) | -2.74 | -4.17 | -167.43 | 12 | 8 | 3 | 159 | 319.474 | 15 | ↓ |
| 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 | 95 | 0.45 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 95 | 0.45 | Functional ≤ 10μM |
