Ligand |
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| Ligand Name: Ac-VLTK-AOMK | ||
| Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)COC(=O)c1c(C)cccc1C | ||
| Standard InChI: InChI=1S/C33H53N5O8/c1-18(2)16-25(37-31(43)28(19(3)4)35-23(8)40)30(42)38-29(22(7)39)32(44)36-24(14-9-10-15-34)26(41)17-46-33(45)27-20(5)12-11-13-21(27)6/h11-13,18-19,22,24-25,28-29,39H,9-10,14-17,34H2,1-8H3,(H,35,40)(H,36,44)(H,37,43)(H,38,42)/t22-,24+,25+,28+,29+/m1/s1 | ||
| HET Code: CKC | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C33H53N5O8 | Mol. Weight: 647.3894 | logP: 1.20034 |
| HBD: 6 | HBA: 9 | |
| #Rotatable Bonds: 19 | TPSA: 206.02 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 179 | B | 13.92 | 14.44 | Acyloxymethyl Carbonyl |  |
Binding Affinity |
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