Ligand |
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| Ligand Name: N-[5-bromo-2-({[1-(prop-2-enoyl)azetidin-3-yl]carbamoyl}methoxy)phenyl]-3-methyl-1,2-oxazole-5-carboxamide | ||
| Canonical SMILES: Cc1cc(on1)C(=O)Nc2cc(Br)ccc2OCC(=O)NC3CN(C3)C(=O)C=C | ||
| Standard InChI: InChI=1S/C19H19BrN4O5/c1-3-18(26)24-8-13(9-24)21-17(25)10-28-15-5-4-12(20)7-14(15)22-19(27)16-6-11(2)23-29-16/h3-7,13H,1,8-10H2,2H3,(H,21,25)(H,22,27) | ||
| HET Code: O67 | PubChem: 155521136 | |
| DrugBank: - | ChEMBL: CHEMBL4450321 | |
| Molecular Formula: C19H19BrN4O5 | Mol. Weight: 462.0539 | logP: 1.88962 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 7 | TPSA: 113.77 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 111.31 | 10.27 | Vinyl Carbonyl |  |
Binding Affinity |
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