Ligand |
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| Ligand Name: meropenem | ||
| Canonical SMILES: C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N2C1=O)C(O)=O | ||
| Standard InChI: InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1 | ||
| HET Code: MER | PubChem: 441130 | |
| DrugBank: DB00760 | ChEMBL: CHEMBL127 | |
| Molecular Formula: C17H25N3O5S | Mol. Weight: 383.1515 | logP: -0.308 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 5 | TPSA: 110.18 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 67 | A | 17.14 | - | Beta-Lactam |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 20 nM |