| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 7th, 2010 | 29 | Yes |
Popular Name: 4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one 4-[[3-[4-(2-hydroxyethyl)piperaz…
| 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) | 1.58 | 3.52 | -22.56 | 2 | 7 | 0 | 90 | 392.459 | 5 | ↓ |
| Hi High (pH 8-9.5) | 2.04 | 1.48 | -63.64 | 1 | 7 | -1 | 93 | 391.451 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 1.58 | 5.81 | -57.74 | 3 | 7 | 1 | 91 | 393.467 | 5 | ↓ |
| 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 | 39 | 0.36 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 39 | 0.36 | Binding ≤ 1μM |
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 39 | 0.36 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Downregulation of SMAD2/3:SMAD4 transcriptional activity |
