| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 2nd, 2009 | 30 | Yes |
Popular Name: (4-ethyl-1,4-diazepan-1-yl)-[2-fluoro-5-[(4-hydroxyphthalazin-1-yl)methyl]phenyl]methanone (4-ethyl-1,4-diazepan-1-yl)-[2-f…
| 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) | 2.98 | 9 | -56.67 | 2 | 6 | 1 | 70 | 409.485 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.98 | 6.54 | -25.95 | 1 | 6 | 0 | 69 | 408.477 | 4 | ↓ |
| 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 | 7 | 0.38 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 7 | 0.38 | Binding ≤ 1μM |
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 7 | 0.38 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Downregulation of SMAD2/3:SMAD4 transcriptional activity |
