Ligand |
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| Ligand Name: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide | ||
| Canonical SMILES: Cc1cc(on1)CN(C(=O)C=C)c2nc(cs2)-c3ccccc3 | ||
| Standard InChI: InChI=1S/C17H15N3O2S/c1-3-16(21)20(10-14-9-12(2)19-22-14)17-18-15(11-23-17)13-7-5-4-6-8-13/h3-9,11H,1,10H2,2H3 | ||
| HET Code: JRD | PubChem: 155523627 | |
| DrugBank: - | ChEMBL: CHEMBL4454963 | |
| Molecular Formula: C17H15N3O2S | Mol. Weight: 325.0885 | logP: 3.82572 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 59.23 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 32 | B | 15.1 | 12.53 | Vinyl Carbonyl |  |
Binding Affinity |
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