Ligand |
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| Ligand Name: ACIVICIN | ||
| Canonical SMILES: N[C@@H]([C@@H]1CC(Cl)=NO1)C(O)=O | ||
| Standard InChI: InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1 | ||
| HET Code: AVN | PubChem: 294641 | |
| DrugBank: - | ChEMBL: CHEMBL1231101 | |
| Molecular Formula: C5H7ClN2O3 | Mol. Weight: 178.01453 | logP: -0.2605 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 84.91 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | THR 380 | B | 6.88 | - | Imidoyl Halide |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 19700 nM |