Ligand |
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| Ligand Name: TYROSTATIN | ||
| Canonical SMILES: Oc1ccc(cc1)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)Cc2ccc(O)cc2 | ||
| Standard InChI: InChI=1S/C29H39N3O6/c1-18(2)13-25(28(37)30-22(17-33)15-20-5-9-23(34)10-6-20)32-29(38)26(31-27(36)14-19(3)4)16-21-7-11-24(35)12-8-21/h5-12,17-19,22,25-26,34-35H,13-16H2,1-4H3,(H,30,37)(H,31,36)(H,32,38)/t22-,25-,26-/m0/s1 | ||
| HET Code: TYE | PubChem: 87651437 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C29H39N3O6 | Mol. Weight: 525.2839 | logP: 2.6285 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 14 | TPSA: 144.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 287 | A | 8.24 | - | Aldehyde |  |
Binding Affinity |
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