Ligand |
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| Ligand Name: 5-[(E)-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione | ||
| Canonical SMILES: O=C1NC(=O)C(=C\C=C\c2cccs2)C(=O)N1 | ||
| Standard InChI: InChI=1S/C11H8N2O3S/c14-9-8(10(15)13-11(16)12-9)5-1-3-7-4-2-6-17-7/h1-6H,(H2,12,13,14,15,16)/b3-1+ | ||
| HET Code: 5LM | PubChem: 869810 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H8N2O3S | Mol. Weight: 248.02556 | logP: 1.0537 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 75.27 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 130 | A | 37.25 | 12.53 | Vinyl Carbonyl |  |
Binding Affinity |
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