| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 27th, 2007 | 29 | Yes |
| 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) | 4.62 | -2.32 | -12.16 | 2 | 4 | 0 | 58 | 377.447 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BXA1-3-B | Botulinum Neurotoxin Type A (cluster #3 Of 3), Bacterial | Bacteria | 3900 | 0.26 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BXA1_CLOBO | P10845 | Botulinum Neurotoxin Type A, Clobo | 3200 | 0.27 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Toxicity of botulinum toxin type A (BoNT/A) |
