Ligand |
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| Ligand Name: TG-0203770 | ||
| Canonical SMILES: O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCc2ccccc2 | ||
| Standard InChI: InChI=1S/C33H50N4O8/c1-8-43-27(38)15-14-25(19-24-16-17-34-29(24)39)35-30(40)26(18-21(2)3)36-31(41)28(22(4)45-33(5,6)7)37-32(42)44-20-23-12-10-9-11-13-23/h9-15,21-22,24-26,28H,8,16-20H2,1-7H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/b15-14+/t22-,24+,25-,26+,28+/m1/s1 | ||
| HET Code: TG3 | PubChem: 11844230 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C33H50N4O8 | Mol. Weight: 630.36285 | logP: 3.1462 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 16 | TPSA: 161.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 145 | A | None | 14.71 | Vinyl Carbonyl |  |
Binding Affinity |
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