| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 2nd, 2009 | 30 | Yes |
Popular Name: [3-[(4-hydroxyphthalazin-1-yl)methyl]phenyl]-(4-propyl-1,4-diazepan-1-yl)methanone [3-[(4-hydroxyphthalazin-1-yl)me…
| 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) | 3.37 | 9.55 | -52.57 | 2 | 6 | 1 | 70 | 405.522 | 5 | ↓ |
| Hi High (pH 8-9.5) | 3.37 | 7.1 | -19.73 | 1 | 6 | 0 | 69 | 404.514 | 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 | 10 | 0.37 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 10 | 0.37 | Binding ≤ 1μM |
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 10 | 0.37 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Downregulation of SMAD2/3:SMAD4 transcriptional activity |
