| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 7th, 2010 | 25 | Yes |
Popular Name: N-[2-(6-oxo-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-1-yl)ethyl]pyridine-2-carboxamide N-[2-(6-oxo-3,7,8,9-tetrahydropy…
| 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) | 1.05 | 3.9 | -17.57 | 3 | 6 | 0 | 87 | 334.379 | 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 | 44 | 0.41 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 44 | 0.41 | Binding ≤ 1μM |
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 44 | 0.41 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Downregulation of SMAD2/3:SMAD4 transcriptional activity |
