| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 27th, 2008 | 22 | Yes |
Popular Name: (2S,3S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methyl-pentanamide (2S,3S)-2-amino-N-[3-[4-(3-amino…
| 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) | -1.34 | 1.81 | -254.08 | 11 | 6 | 4 | 118 | 319.538 | 15 | ↓ |
| Hi High (pH 8-9.5) | -1.34 | 1.14 | -108.47 | 9 | 6 | 2 | 114 | 317.522 | 15 | ↓ |
| Hi High (pH 8-9.5) | -1.34 | 0.14 | -99.19 | 9 | 6 | 2 | 111 | 317.522 | 15 | ↓ |
| Mid Mid (pH 6-8) | -1.34 | 1.43 | -168.24 | 10 | 6 | 3 | 116 | 318.53 | 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 | 9000 | 0.32 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 150 | 0.43 | Functional ≤ 10μM |
