| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 5th, 2009 | 16 | Yes |
Popular Name: 1H-Benzimidazole-7-carboxamide, 2-(1-amino-1-methylethyl)- 1H-Benzimidazole-7-carboxamide, …
Find On: PubMed — Wikipedia — Google
CAS Number: 912335-57-0
| 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) | 0.50 | -0.64 | -46.16 | 6 | 5 | 1 | 99 | 219.268 | 2 | ↓ |
| Ref Reference (pH 7) | 0.50 | -0.67 | -58.25 | 6 | 5 | 1 | 99 | 219.268 | 2 | ↓ |
| Mid Mid (pH 6-8) | 0.50 | -0.92 | -17.15 | 5 | 5 | 0 | 98 | 218.26 | 2 | ↓ |
| Mid Mid (pH 6-8) | 0.50 | -0.9 | -12.16 | 5 | 5 | 0 | 98 | 218.26 | 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 | 19 | 0.68 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 19 | 0.68 | Binding ≤ 1μM |
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 19 | 0.68 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Downregulation of SMAD2/3:SMAD4 transcriptional activity |
