Ligand |
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| Ligand Name: AG7404 | ||
| Canonical SMILES: O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@H](CC#C)n2cccc(c2=O)NC(=O)c3cc(C)on3 | ||
| Standard InChI: InChI=1S/C26H29N5O7/c1-4-7-21(31-13-6-8-19(26(31)36)29-24(34)20-14-16(3)38-30-20)25(35)28-18(9-10-22(32)37-5-2)15-17-11-12-27-23(17)33/h1,6,8-10,13-14,17-18,21H,5,7,11-12,15H2,2-3H3,(H,27,33)(H,28,35)(H,29,34)/b10-9+/t17-,18+,21-/m0/s1 | ||
| HET Code: XNV | PubChem: 5280053 | |
| DrugBank: - | ChEMBL: CHEMBL141157 | |
| Molecular Formula: C26H29N5O7 | Mol. Weight: 523.2067 | logP: 1.09172 |
| HBD: 3 | HBA: 9 | |
| #Rotatable Bonds: 11 | TPSA: 161.63 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 147 | A | 23.38 | 15.01 | Vinyl Carbonyl |  |
Binding Affinity |
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