| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 6th, 2010 | 19 | Yes |
Popular Name: (6aS)-3-(dimethylaminomethyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one (6aS)-3-(dimethylaminomethyl)-5,…
| 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) | 1.71 | 6.27 | -42.45 | 2 | 4 | 1 | 37 | 260.361 | 2 | ↓ |
| 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 | 63 | 0.53 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 39 | 0.55 | Binding ≤ 1μM |
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 39 | 0.55 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Downregulation of SMAD2/3:SMAD4 transcriptional activity |
