| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 15th, 2010 | 26 | No |
Popular Name: 4-acridin-4-yloxy-N,N-bis(2-chloroethyl)butan-1-amine 4-acridin-4-yloxy-N,N-bis(2-chlo…
| 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) | 4.96 | 10.72 | -12.39 | 0 | 3 | 0 | 25 | 391.342 | 10 | ↓ |
| Mid Mid (pH 6-8) | 4.96 | 12.85 | -51.44 | 1 | 3 | 1 | 27 | 392.35 | 10 | ↓ |
| Lo Low (pH 4.5-6) | 4.96 | 13.29 | -81.48 | 2 | 3 | 2 | 28 | 393.358 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100745-1-O | MX1 (Breast Carcinoma Cells) (cluster #1 Of 2), Other | Other | 82 | 0.38 | Functional ≤ 10μM |
| Z80064-8-O | CCRF-CEM (T-cell Leukemia) (cluster #8 Of 9), Other | Other | 51 | 0.39 | Functional ≤ 10μM |
| Z80682-11-O | A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other | Other | 226 | 0.36 | Functional ≤ 10μM |
| Z80928-5-O | HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other | Other | 118 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 226 | 0.36 | Functional ≤ 10μM |
| Z80064 | Z80064 | CCRF-CEM (T-cell Leukemia) | 308 | 0.35 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 117.5 | 0.37 | Functional ≤ 10μM |
| Z100745 | Z100745 | MX1 (Breast Carcinoma Cells) | 82 | 0.38 | Functional ≤ 10μM |
