| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 16th, 2009 | 24 | No |
Popular Name: (2E)-2-[(4-diethylaminophenyl)methylene]-6,7-dihydroxy-benzofuran-3-one (2E)-2-[(4-diethylaminophenyl)me…
| 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) | 3.33 | 5.79 | -11.94 | 2 | 5 | 0 | 74 | 325.364 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AROA-1-B | 5-enolpyruvylshikimate-3-phosphate Synthase (cluster #1 Of 2), Bacterial | Bacteria | 650 | 0.36 | Binding ≤ 10μM |
| AROC-1-B | Chorismate Synthase (cluster #1 Of 1), Bacterial | Bacteria | 8500 | 0.30 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AROA_ECOLI | P0A6D3 | 5-enolpyruvylshikimate-3-phosphate Synthase, Ecoli | 650 | 0.36 | Binding ≤ 1μM |
| AROA_ECOLI | P0A6D3 | 5-enolpyruvylshikimate-3-phosphate Synthase, Ecoli | 650 | 0.36 | Binding ≤ 10μM |
| AROC_STRPN | P0A2Y6 | Chorismate Synthase, Strpn | 8500 | 0.30 | Binding ≤ 10μM |
