Ligand |
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| Ligand Name: Z4439011520 | ||
| Canonical SMILES: COc1ccc(c(C)c1)NC(=O)[C@H](N(C(=O)C=C)c2cc(on2)C(C)(C)C)c3cccnc3 | ||
| Standard InChI: InChI=1S/C25H28N4O4/c1-7-22(30)29(21-14-20(33-28-21)25(3,4)5)23(17-9-8-12-26-15-17)24(31)27-19-11-10-18(32-6)13-16(19)2/h7-15,23H,1H2,2-6H3,(H,27,31)/t23-/m1/s1 | ||
| HET Code: UHV | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H28N4O4 | Mol. Weight: 448.21106 | logP: 4.58312 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 7 | TPSA: 97.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 145 | A | 21.86 | 13.73 | Vinyl Carbonyl |  |
Binding Affinity |
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