| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 22nd, 2008 | 25 | Yes |
Popular Name: 7-(phenyl(2-pyridinylamino)methyl)-8-quinolinol; nsc84094 7-(phenyl(2-pyridinylamino)methy…
| 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) | 3.76 | 7.85 | -10.87 | 2 | 4 | 0 | 58 | 327.387 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 3.76 | 8.22 | -36.99 | 3 | 4 | 1 | 59 | 328.395 | 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 | 1600 | 0.32 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BXA1_CLOBO | P10845 | Botulinum Neurotoxin Type A, Clobo | 1500 | 0.33 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Toxicity of botulinum toxin type A (BoNT/A) |
