Ligand |
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| Ligand Name: RR6 | ||
| Canonical SMILES: OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C16H23NO4/c1-16(2,11-18)14(20)15(21)17-9-8-13(19)10-12-6-4-3-5-7-12/h3-7,14,18,20H,8-11H2,1-2H3,(H,17,21)/t14-/m0/s1 | ||
| HET Code: RRV | PubChem: 54754611 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H23NO4 | Mol. Weight: 293.16272 | logP: 0.6839 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 8 | TPSA: 86.63 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 211 | B | 12.14 | 13.61 | Ketone |  |
Binding Affinity |
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