Ligand |
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| Ligand Name: (1S,5R)-2-{[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl}-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid | ||
| Canonical SMILES: NCCN1CCC[C@@H](CC1)NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(O)(=O)=O | ||
| Standard InChI: InChI=1S/C14H25N5O5S/c15-5-9-17-6-1-2-10(3-7-17)16-14(21)18-8-4-11-12(18)13(20)19(11)25(22,23)24/h10-12H,1-9,15H2,(H,16,21)(H,22,23,24)/t10-,11+,12-/m0/s1 | ||
| HET Code: S1Y | PubChem: 24855902 | |
| DrugBank: - | ChEMBL: CHEMBL1800870 | |
| Molecular Formula: C14H25N5O5S | Mol. Weight: 375.15765 | logP: -1.4029 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 136.28 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 90 | A | 11.58 | - | Beta-Lactam |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 600 nM |