Ligand |
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| Ligand Name: 3-(1-ethyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)benzamide | ||
| Canonical SMILES: CCN1C(=O)C=C(C1=O)c2cccc(c2)C(=O)N | ||
| Standard InChI: InChI=1S/C13H12N2O3/c1-2-15-11(16)7-10(13(15)18)8-4-3-5-9(6-8)12(14)17/h3-7H,2H2,1H3,(H2,14,17) | ||
| HET Code: L7S | PubChem: 118732785 | |
| DrugBank: - | ChEMBL: CHEMBL3414697 | |
| Molecular Formula: C13H12N2O3 | Mol. Weight: 244.0848 | logP: 0.5576 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 80.47 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 118 | R | 38.01 | 12.77 | Vinyl Carbonyl |  |
Binding Affinity |
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