Ligand |
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| Ligand Name: Cbz-Leu-Phe-AGln-EP-COOEt | ||
| Canonical SMILES: CCOC(=O)[C@H]1O[C@H]1C(=O)N(CCC(=O)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3 | ||
| Standard InChI: InChI=1S/C32H41N5O9/c1-4-44-31(42)27-26(46-27)30(41)37(16-15-25(33)38)36-29(40)24(18-21-11-7-5-8-12-21)34-28(39)23(17-20(2)3)35-32(43)45-19-22-13-9-6-10-14-22/h5-14,20,23-24,26-27H,4,15-19H2,1-3H3,(H2,33,38)(H,34,39)(H,35,43)(H,36,40)/t23-,24-,26+,27-/m0/s1 | ||
| HET Code: AZP | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C32H41N5O9 | Mol. Weight: 639.2904 | logP: 1.1207 |
| HBD: 4 | HBA: 9 | |
| #Rotatable Bonds: 16 | TPSA: 198.76 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 145 | A | 22.8 | 13.09 | Epoxide |  |
Binding Affinity |
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