Ligand |
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| Ligand Name: (3R)-3-[2-(acetylsulfanyl)acetamido]-5-(2,6-dichlorobenzoyloxy)-4-oxopentanoic acid | ||
| Canonical SMILES: CC(=O)SCC(=O)N[C@H](CC(O)=O)C(=O)COC(=O)c1c(Cl)cccc1Cl | ||
| Standard InChI: InChI=1S/C16H15Cl2NO7S/c1-8(20)27-7-13(22)19-11(5-14(23)24)12(21)6-26-16(25)15-9(17)3-2-4-10(15)18/h2-4,11H,5-7H2,1H3,(H,19,22)(H,23,24)/t11-/m1/s1 | ||
| HET Code: 158 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H15Cl2NO7S | Mol. Weight: 434.99463 | logP: 1.9585 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 9 | TPSA: 126.84 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 163 | A | 27.9 | 12.4 | Acyloxymethyl Carbonyl |  |
Binding Affinity |
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