Ligand |
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| Ligand Name: Suc-Val-Pro-LysP-(OPh)2 | ||
| Canonical SMILES: C1COCCN1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)CF)CCc2ccccc2 | ||
| Standard InChI: InChI=1S/C22H32FN3O4/c1-16(2)14-19(25-22(29)26-10-12-30-13-11-26)21(28)24-18(20(27)15-23)9-8-17-6-4-3-5-7-17/h3-7,16,18-19H,8-15H2,1-2H3,(H,24,28)(H,25,29)/t18-,19-/m0/s1 | ||
| HET Code: 0I5 | PubChem: 25108695 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H32FN3O4 | Mol. Weight: 421.23767 | logP: 2.0991 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 10 | TPSA: 87.74 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 25 | A | 18.47 | 12.84 | Halomethyl Carbonyl |  |
Binding Affinity |
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