Ligand |
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| Ligand Name: BENZOYL-ARGININE-ALANINE-FLUORO-METHYL KETONE | ||
| Canonical SMILES: C[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)OCc1ccccc1)C(=O)CF | ||
| Standard InChI: InChI=1S/C18H26FN5O4/c1-12(15(25)10-19)23-16(26)14(8-5-9-22-17(20)21)24-18(27)28-11-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,23,26)(H,24,27)(H4,20,21,22)/t12-,14+/m1/s1 | ||
| HET Code: ZRA | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H26FN5O4 | Mol. Weight: 395.19687 | logP: 0.58797 |
| HBD: 5 | HBA: 5 | |
| #Rotatable Bonds: 11 | TPSA: 146.4 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 25 | A | 18.46 | 12.35 | Halomethyl Carbonyl |  |
Binding Affinity |
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