Ligand |
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| Ligand Name: 2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-(prop-2-enoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide | ||
| Canonical SMILES: C=CC(=O)N(C[C@H]12)[C@@H](C1)CN2c3ccc(C(=O)N)c(n3)Oc4ccc(cc4)Oc5ccccc5 | ||
| Standard InChI: InChI=1S/C26H24N4O4/c1-2-24(31)30-16-17-14-18(30)15-29(17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h2-13,17-18H,1,14-16H2,(H2,27,32)/t17-,18-/m0/s1 | ||
| HET Code: GJ7 | PubChem: 122513214 | |
| DrugBank: - | ChEMBL: CHEMBL4242598 | |
| Molecular Formula: C26H24N4O4 | Mol. Weight: 456.17975 | logP: 3.7406 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 7 | TPSA: 97.99 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 481 | A | 38.77 | 10.52 | Vinyl Carbonyl |  |
Binding Affinity |
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