Ligand |
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| Ligand Name: PSEUDOTYROSTATIN | ||
| Canonical SMILES: Oc1ccc(cc1)C[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C=O)Cc2ccc(O)cc2 | ||
| Standard InChI: InChI=1S/C23H28N2O5/c1-15(2)11-22(29)25-21(13-17-5-9-20(28)10-6-17)23(30)24-18(14-26)12-16-3-7-19(27)8-4-16/h3-10,14-15,18,21,27-28H,11-13H2,1-2H3,(H,24,30)(H,25,29)/t18-,21-/m0/s1 | ||
| HET Code: TYE | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H28N2O5 | Mol. Weight: 412.19983 | logP: 2.0976 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 10 | TPSA: 115.73 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 287 | A | 7.66 | - | Aldehyde |  |
Binding Affinity |
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