Ligand |
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| Ligand Name: N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide | ||
| Canonical SMILES: CC(C)C[C@@H](B(O)O)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(cc1Cl)OC | ||
| Standard InChI: InChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1 | ||
| HET Code: JT7 | PubChem: 138753287 | |
| DrugBank: - | ChEMBL: CHEMBL4566080 | |
| Molecular Formula: C19H30BClN2O5 | Mol. Weight: 412.19363 | logP: 2.036 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 10 | TPSA: 107.89 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 98 | S | 28.92 | - | Boronic Acid |  |
Binding Affinity |
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