| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2008 | 26 | Yes |
Popular Name: N-(3-aminopropyl)-N-[[4-[(bis(3-aminopropyl)amino)methyl]phenyl]methyl]propane-1,3-diamine N-(3-aminopropyl)-N-[[4-[(bis(3-…
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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) | -2.15 | -0.78 | -233.88 | 12 | 6 | 4 | 117 | 368.614 | 16 | ↓ |
| Hi High (pH 8-9.5) | -2.15 | 1.91 | -171.23 | 11 | 6 | 3 | 115 | 367.606 | 16 | ↓ |
| Hi High (pH 8-9.5) | -2.15 | 1.96 | -87.1 | 10 | 6 | 2 | 113 | 366.598 | 16 | ↓ |
| Lo Low (pH 4.5-6) | -2.15 | 1.35 | -355.53 | 13 | 6 | 5 | 118 | 369.622 | 16 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80608-4-O | ZR-75-1 (Breast Carcinoma Cells) (cluster #4 Of 4), Other | Other | 700 | 0.33 | Functional ≤ 10μM |
| Z80712-4-O | T47D (Breast Carcinoma Cells) (cluster #4 Of 7), Other | Other | 160 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80712 | Z80712 | T47D (Breast Carcinoma Cells) | 1500 | 0.31 | Functional ≤ 10μM |
| Z80608 | Z80608 | ZR-75-1 (Breast Carcinoma Cells) | 700 | 0.33 | Functional ≤ 10μM |
