| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 7th, 2010 | 28 | Yes |
Popular Name: 4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one 4-[[4-fluoro-3-(4-methylpiperazi…
| 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) | 2.33 | 8.48 | -64.25 | 2 | 6 | 1 | 70 | 381.431 | 3 | ↓ |
| Hi High (pH 8-9.5) | 2.79 | 4.11 | -60.61 | 0 | 6 | -1 | 72 | 379.415 | 3 | ↓ |
| Mid Mid (pH 6-8) | 2.33 | 6.13 | -25.37 | 1 | 6 | 0 | 69 | 380.423 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP1-1-E | Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 13 | 0.39 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 13 | 0.39 | Binding ≤ 1μM |
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 13 | 0.39 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Downregulation of SMAD2/3:SMAD4 transcriptional activity |
