| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 26th, 2008 | 16 | Yes |
Popular Name: 1H-Benzimidazole-7-carboxamide, 2-(trifluoromethyl)- 1H-Benzimidazole-7-carboxamide, …
Find On: PubMed — Wikipedia — Google
CAS Number: 188106-91-4
| 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) | 1.20 | 1.23 | -11.91 | 3 | 4 | 0 | 72 | 229.161 | 2 | ↓ |
| Hi High (pH 8-9.5) | 1.20 | 0.75 | -46.32 | 2 | 4 | -1 | 70 | 228.153 | 2 | ↓ |
| Hi High (pH 8-9.5) | 1.20 | 0.78 | -46.52 | 2 | 4 | -1 | 70 | 228.153 | 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 | 350 | 0.56 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 350 | 0.56 | Binding ≤ 1μM |
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 350 | 0.56 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Downregulation of SMAD2/3:SMAD4 transcriptional activity |
No pre-computed analogs available. Try a structural similarity search.