Ligand |
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| Ligand Name: piperacillin | ||
| Canonical SMILES: CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c2ccccc2)C(=O)C1=O | ||
| Standard InChI: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 | ||
| HET Code: JPP | PubChem: 43672 | |
| DrugBank: DB00319 | ChEMBL: CHEMBL702 | |
| Molecular Formula: C23H27N5O7S | Mol. Weight: 517.16315 | logP: -0.2403 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 156.43 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 294 | A | 15.31 | - | Beta-Lactam |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 166 nM |