Ligand |
||
 | ||
| Ligand Name: 2-((3-acrylamidophenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid | ||
| Canonical SMILES: OC(=O)c1ccnc2cc(sc12)[C@H](OCCN1CCCCC1)c1cccc(NC(=O)C=C)c1 | ||
| Standard InChI: InChI=1S/C25H27N3O4S/c1-2-22(29)27-18-8-6-7-17(15-18)23(32-14-13-28-11-4-3-5-12-28)21-16-20-24(33-21)19(25(30)31)9-10-26-20/h2,6-10,15-16,23H,1,3-5,11-14H2,(H,27,29)(H,30,31)/t23-/m1/s1 | ||
| HET Code: H74 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H27N3O4S | Mol. Weight: 465.17224 | logP: 4.7109 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 9 | TPSA: 91.76 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 481 | A | 36.22 | 13.39 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |