Ligand |
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| Ligand Name: ZLLYCH2F | ||
| Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)CF)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2 | ||
| Standard InChI: InChI=1S/C30H40FN3O6/c1-19(2)14-25(28(37)32-24(27(36)17-31)16-21-10-12-23(35)13-11-21)33-29(38)26(15-20(3)4)34-30(39)40-18-22-8-6-5-7-9-22/h5-13,19-20,24-26,35H,14-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)/t24-,25-,26-/m0/s1 | ||
| HET Code: C1N | PubChem: 11505008 | |
| DrugBank: DB04653 | ChEMBL: CHEMBL72006 | |
| Molecular Formula: C30H40FN3O6 | Mol. Weight: 557.2901 | logP: 3.8301 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 15 | TPSA: 133.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 115 | A | 16.4 | 14.53 | Halomethyl Carbonyl |  |
Binding Affinity |
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