| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 24th, 2009 | 28 | No |
None
| 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) | 5.24 | 11.99 | -50.94 | 0 | 5 | -1 | 89 | 411.89 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 5.24 | 12.84 | -71.81 | 1 | 5 | 0 | 91 | 412.898 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LEF-2-B | Anthrax Lethal Factor (cluster #2 Of 2), Bacterial | Bacteria | 5600 | 0.26 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LEF_BACAN | P15917 | Anthrax Lethal Factor, Bacan | 2400 | 0.28 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Uptake and function of anthrax toxins |
![3a,4,5,6,7,7a-hexahydrobenzothiophen-2-yl-[(5-phenyl-2-furyl)methylene]amine](http://zinc12.docking.org/img/rings/73244.gif)
