Ligand |
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| Ligand Name: CBAP | ||
| Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)c3ccccc3-c3ccccc3C(O)=O)C(=O)N2[C@H]1C(O)=O | ||
| Standard InChI: InChI=1S/C22H20N2O6S/c1-22(2)16(21(29)30)24-18(26)15(19(24)31-22)23-17(25)13-9-5-3-7-11(13)12-8-4-6-10-14(12)20(27)28/h3-10,15-16,19H,1-2H3,(H,23,25)(H,27,28)(H,29,30)/t15-,16+,19-/m1/s1 | ||
| HET Code: BOU | PubChem: 3082076 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H20N2O6S | Mol. Weight: 440.10422 | logP: 2.2971 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 124.01 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 389 | A | 11.75 | - | Beta-Lactam |  |
Binding Affinity |
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