Ligand |
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| Ligand Name: 3-hydroxy-6-(hydroxymethyl)-2-{[(pyridin-2-yl)amino](thiophen-3-yl)methyl}-4H-pyran-4-one | ||
| Canonical SMILES: OCc1cc(=O)c(O)c(o1)[C@@H](c2ccsc2)Nc3ncccc3 | ||
| Standard InChI: InChI=1S/C16H14N2O4S/c19-8-11-7-12(20)15(21)16(22-11)14(10-4-6-23-9-10)18-13-3-1-2-5-17-13/h1-7,9,14,19,21H,8H2,(H,17,18)/t14-/m1/s1 | ||
| HET Code: JPT | PubChem: 1382557 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H14N2O4S | Mol. Weight: 330.0674 | logP: 2.4957 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 5 | TPSA: 95.59 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 126 | A | 26.66 | 12.91 | Mannich Base |  |
Binding Affinity |
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