Ligand |
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| Ligand Name: methoxysuccinyl-alanyl-alanyl-prolyl-alanine chloromethyl ketone | ||
| Canonical SMILES: COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)CCl | ||
| Standard InChI: InChI=1S/C20H31ClN4O7/c1-11(15(26)10-21)23-19(30)14-6-5-9-25(14)20(31)13(3)24-18(29)12(2)22-16(27)7-8-17(28)32-4/h11-14H,5-10H2,1-4H3,(H,22,27)(H,23,30)(H,24,29)/t11-,12-,13-,14-/m0/s1 | ||
| HET Code: MSU | PubChem: 10390162 | |
| DrugBank: - | ChEMBL: CHEMBL3219678 | |
| Molecular Formula: C20H31ClN4O7 | Mol. Weight: 474.18814 | logP: -0.7474 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 11 | TPSA: 150.98 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | HIS 57 | E | 34.69 | 6.24 | Halomethyl Carbonyl |  |
| Composite Reaction | SER 195 | E | 11.31 | - | Halomethyl Carbonyl | |
Binding Affinity |
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