Ligand |
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| Ligand Name: amino{[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2S)-1-(benzyloxy)-4-chloro-3-oxobutan-2-yl]amino}-5-oxopentyl]amino}met haniminium | ||
| Canonical SMILES: NC(=N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](COCc1ccccc1)C(=O)CCl | ||
| Standard InChI: InChI=1S/C25H32ClN5O5/c26-14-22(32)21(17-35-15-18-8-3-1-4-9-18)30-23(33)20(12-7-13-29-24(27)28)31-25(34)36-16-19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-17H2,(H,30,33)(H,31,34)(H4,27,28,29)/t20-,21-/m0/s1 | ||
| HET Code: 0E6 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H32ClN5O5 | Mol. Weight: 517.20917 | logP: 2.05417 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 15 | TPSA: 155.63 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 29 | A | 19.18 | - | Halomethyl Carbonyl |  |
Binding Affinity |
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