In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
March 7th, 2009 | 17 | No |
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) | -2.91 | -4.09 | -56.66 | 1 | 7 | -1 | 115 | 262.263 | 2 | ↓ |
Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
AMPC-5-B | Beta-lactamase (cluster #5 Of 6), Bacterial | Bacteria | 5800 | 0.43 | Binding ≤ 10μM |
BLAT-3-B | Beta-lactamase TEM (cluster #3 Of 4), Bacterial | Bacteria | 8000 | 0.42 | Binding ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
AMPC_ECOLI | P00811 | Beta-lactamase, Ecoli | 10000 | 0.41 | Binding ≤ 10μM |
BLAT_ECOLX | P62593 | Beta-lactamase TEM, Ecolx | 8000 | 0.42 | Binding ≤ 10μM |