Ligand |
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| Ligand Name: (S)-2-((3-(4-(dimethylamino)but-2-enamido)phenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid | ||
| Canonical SMILES: CN(C)C\C=C\C(=O)Nc1cccc(c1)[C@H](OCCN1CCCCC1)c1cc2nccc(C(O)=O)c2s1 | ||
| Standard InChI: InChI=1S/C28H34N4O4S/c1-31(2)13-7-10-25(33)30-21-9-6-8-20(18-21)26(36-17-16-32-14-4-3-5-15-32)24-19-23-27(37-24)22(28(34)35)11-12-29-23/h6-12,18-19,26H,3-5,13-17H2,1-2H3,(H,30,33)(H,34,35)/b10-7+/t26-/m0/s1 | ||
| HET Code: HZM | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C28H34N4O4S | Mol. Weight: 522.2301 | logP: 4.6427 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 11 | TPSA: 95.0 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 481 | A | 31.09 | 12.23 | Vinyl Carbonyl |  |
Binding Affinity |
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