| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 7th, 2006 | 18 | No |
Popular Name: isopropenylBLAHdione isopropenylBLAHdione
| 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) | 2.80 | 1.61 | -8.02 | 0 | 3 | 0 | 43 | 240.258 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80002-2-O | 1A9 (Ovarian Adenocarcinoma Cells) (cluster #2 Of 2), Other | Other | 2800 | 0.43 | Functional ≤ 10μM |
| Z80125-2-O | DU-145 (Prostate Carcinoma) (cluster #2 Of 9), Other | Other | 12 | 0.62 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 1200 | 0.46 | Functional ≤ 10μM |
| Z80682-1-O | A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other | Other | 6400 | 0.40 | Functional ≤ 10μM |
| Z80980-1-O | HOS (Osteosarcoma Cells) (cluster #1 Of 2), Other | Other | 4000 | 0.42 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 4100 | 0.42 | Functional ≤ 10μM |
| Z80156-4-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 4), Other | Other | 1460 | 0.45 | ADME/T ≤ 10μM |
| Z80901-1-O | HaCaT (Keratinocytes) (cluster #1 Of 2), Other | Other | 4300 | 0.42 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80002 | Z80002 | 1A9 (Ovarian Adenocarcinoma Cells) | 2600 | 0.43 | Functional ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 6400 | 0.40 | Functional ≤ 10μM |
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 11.67 | 0.62 | Functional ≤ 10μM |
| Z80980 | Z80980 | HOS (Osteosarcoma Cells) | 4000 | 0.42 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 3200 | 0.43 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 1200 | 0.46 | Functional ≤ 10μM |
| Z80901 | Z80901 | HaCaT (Keratinocytes) | 4300 | 0.42 | ADME/T ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 1460 | 0.45 | ADME/T ≤ 10μM |
