Ligand |
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| Ligand Name: BENZOYL-TYROSINE-ALANINE-FLUORO-METHYL KETONE | ||
| Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N[C@H](C)C(=O)CF)NC(=O)OCc2ccccc2 | ||
| Standard InChI: InChI=1S/C21H23FN2O5/c1-14(19(26)12-22)23-20(27)18(11-15-7-9-17(25)10-8-15)24-21(28)29-13-16-5-3-2-4-6-16/h2-10,14,18,25H,11-13H2,1H3,(H,23,27)(H,24,28)/t14-,18+/m1/s1 | ||
| HET Code: ZYA | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H23FN2O5 | Mol. Weight: 402.1591 | logP: 2.273 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 104.73 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 25 | A | 20.41 | 12.32 | Halomethyl Carbonyl |  |
Binding Affinity |
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