Ligand |
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| Ligand Name: methyl 2-[N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamido]acetate | ||
| Canonical SMILES: COC(=O)CN(C(=O)C=C)c1nc(cs1)-c2ccccc2 | ||
| Standard InChI: InChI=1S/C15H14N2O3S/c1-3-13(18)17(9-14(19)20-2)15-16-12(10-21-15)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3 | ||
| HET Code: JRM | PubChem: 155517428 | |
| DrugBank: - | ChEMBL: CHEMBL4444587 | |
| Molecular Formula: C15H14N2O3S | Mol. Weight: 302.0725 | logP: 2.5021 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 59.5 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 32 | A | 14.62 | 12.49 | Vinyl Carbonyl |  |
Binding Affinity |
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