| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 17th, 2006 | 19 | Yes |
Popular Name: N'-[3-[3-(cyclopropylmethylamino)propylamino]propyl]-N-ethyl-propane-1,3-diamine N'-[3-[3-(cyclopropylmethylamino…
| 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) | 0.11 | 6.36 | -276.65 | 8 | 4 | 4 | 66 | 274.497 | 15 | ↓ |
| Hi High (pH 8-9.5) | 0.11 | 3.66 | -88.27 | 6 | 4 | 2 | 57 | 272.481 | 15 | ↓ |
| Mid Mid (pH 6-8) | 0.11 | 5.01 | -162.13 | 7 | 4 | 3 | 62 | 273.489 | 15 | ↓ |
| Mid Mid (pH 6-8) | 0.11 | 5.01 | -163.69 | 7 | 4 | 3 | 62 | 273.489 | 15 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80193-7-O | L1210 (Lymphocytic Leukemia Cells) (cluster #7 Of 12), Other | Other | 550 | 0.46 | Functional ≤ 10μM |
| Z80224-6-O | MCF7 (Breast Carcinoma Cells) (cluster #6 Of 14), Other | Other | 200 | 0.49 | Functional ≤ 10μM |
| Z80244-6-O | MDA-MB-468 (Breast Adenocarcinoma) (cluster #6 Of 7), Other | Other | 200 | 0.49 | Functional ≤ 10μM |
| Z80310-1-O | NCH82 (cluster #1 Of 1), Other | Other | 700 | 0.45 | Functional ≤ 10μM |
| Z80608-2-O | ZR-75-1 (Breast Carcinoma Cells) (cluster #2 Of 4), Other | Other | 200 | 0.49 | Functional ≤ 10μM |
| Z80712-6-O | T47D (Breast Carcinoma Cells) (cluster #6 Of 7), Other | Other | 400 | 0.47 | Functional ≤ 10μM |
| Z80878-2-O | NCI-H157 (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 2), Other | Other | 400 | 0.47 | Functional ≤ 10μM |
| Z80991-2-O | Hs-578T (Breast Carcinoma Cells) (cluster #2 Of 3), Other | Other | 200 | 0.49 | Functional ≤ 10μM |
| Z81252-6-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other | Other | 1300 | 0.43 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80991 | Z80991 | Hs-578T (Breast Carcinoma Cells) | 200 | 0.49 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 550 | 0.46 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 1100 | 0.44 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 1300 | 0.43 | Functional ≤ 10μM |
| Z80244 | Z80244 | MDA-MB-468 (Breast Adenocarcinoma) | 200 | 0.49 | Functional ≤ 10μM |
| Z80310 | Z80310 | NCH82 | 5200 | 0.39 | Functional ≤ 10μM |
| Z80878 | Z80878 | NCI-H157 (Non-small Cell Lung Carcinoma Cells) | 200 | 0.49 | Functional ≤ 10μM |
| Z80712 | Z80712 | T47D (Breast Carcinoma Cells) | 200 | 0.49 | Functional ≤ 10μM |
| Z80608 | Z80608 | ZR-75-1 (Breast Carcinoma Cells) | 1100 | 0.44 | Functional ≤ 10μM |
