Ligand |
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| Ligand Name: (2S,3R)-N-(6-bromonaphthalen-2-yl)-3-hydroxy-1-(prop-2-enoyl)pyrrolidine-2-carboxamide | ||
| Canonical SMILES: O[C@@H]1CCN(C(=O)C=C)[C@@H]1C(=O)Nc(c2)ccc(c23)cc(Br)cc3 | ||
| Standard InChI: InChI=1S/C18H17BrN2O3/c1-2-16(23)21-8-7-15(22)17(21)18(24)20-14-6-4-11-9-13(19)5-3-12(11)10-14/h2-6,9-10,15,17,22H,1,7-8H2,(H,20,24)/t15-,17+/m1/s1 | ||
| HET Code: BQD | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H17BrN2O3 | Mol. Weight: 388.04227 | logP: 2.6886 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 69.64 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 98.03 | 10.3 | Vinyl Carbonyl |  |
Binding Affinity |
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