| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 30th, 2009 | 19 | Yes |
Popular Name: N'-[3-[3-(ethylamino)propylamino]propyl]-N-[(1S)-1-methylpropyl]propane-1,3-diamine N'-[3-[3-(ethylamino)propylamino…
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| 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) | 0.80 | 6.14 | -273.28 | 8 | 4 | 4 | 66 | 276.513 | 15 | ↓ |
| Hi High (pH 8-9.5) | 0.80 | 3.44 | -85.06 | 6 | 4 | 2 | 57 | 274.497 | 15 | ↓ |
| Hi High (pH 8-9.5) | 0.80 | 3.59 | -85.95 | 6 | 4 | 2 | 57 | 274.497 | 15 | ↓ |
| Mid Mid (pH 6-8) | 0.80 | 4.8 | -158.91 | 7 | 4 | 3 | 62 | 275.505 | 15 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80145-4-O | H69 (cluster #4 Of 4), Other | Other | 800 | 0.45 | Functional ≤ 10μM |
| Z80682-5-O | A549 (Lung Carcinoma Cells) (cluster #5 Of 11), Other | Other | 800 | 0.45 | Functional ≤ 10μM |
| Z80878-2-O | NCI-H157 (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 2), Other | Other | 1300 | 0.43 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 800 | 0.45 | Functional ≤ 10μM |
| Z80145 | Z80145 | H69 | 800 | 0.45 | Functional ≤ 10μM |
| Z80878 | Z80878 | NCI-H157 (Non-small Cell Lung Carcinoma Cells) | 1300 | 0.43 | Functional ≤ 10μM |
