| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 5th, 2009 | 18 | Yes |
Popular Name: ABT-888 ABT-888
Find On: PubMed — Wikipedia — Google
CAS Numbers: 912443-99-3 , 912445-05-7
| 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) | 0.90 | 1.66 | -37.4 | 5 | 5 | 1 | 88 | 245.306 | 2 | ↓ |
| Ref Reference (pH 7) | 0.90 | 1.64 | -38.5 | 5 | 5 | 1 | 88 | 245.306 | 2 | ↓ |
| Hi High (pH 8-9.5) | 0.90 | 0.43 | -12.69 | 4 | 5 | 0 | 84 | 244.298 | 2 | ↓ |
| Hi High (pH 8-9.5) | 0.90 | 0.41 | -18.18 | 4 | 5 | 0 | 84 | 244.298 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP1-2-E | Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 4 | 0.65 | Binding ≤ 10μM |
| PARP1-2-E | Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 5 | 0.65 | Binding ≤ 10μM |
| PARP2-1-E | Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2 | 0.68 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP2_HUMAN | Q9UGN5 | Poly [ADP-ribose] Polymerase 2, Human | 2 | 0.68 | Binding ≤ 1μM |
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 3 | 0.66 | Binding ≤ 1μM |
| PARP2_HUMAN | Q9UGN5 | Poly [ADP-ribose] Polymerase 2, Human | 2 | 0.68 | Binding ≤ 10μM |
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 3 | 0.66 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Downregulation of SMAD2/3:SMAD4 transcriptional activity |
