Ligand |
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| Ligand Name: ONX 0914 | ||
| Canonical SMILES: c1ccccc1C[C@@H]([C@@H](O2)C2(C)C)NC(=O)[C@H](Cc3ccc(cc3)OC)NC(=O)[C@H](C)NC(=O)CN4CCOCC4 | ||
| Standard InChI: InChI=1S/C31H42N4O6/c1-21(32-27(36)20-35-14-16-40-17-15-35)29(37)34-26(19-23-10-12-24(39-4)13-11-23)30(38)33-25(28-31(2,3)41-28)18-22-8-6-5-7-9-22/h5-13,21,25-26,28H,14-20H2,1-4H3,(H,32,36)(H,33,38)(H,34,37)/t21-,25-,26-,28+/m0/s1 | ||
| HET Code: GQK | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C31H42N4O6 | Mol. Weight: 566.3104 | logP: 1.4643 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 13 | TPSA: 121.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | THR 1 | N | 27.36 | - | Epoxide |  |
Binding Affinity |
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