Ligand |
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| Ligand Name: TG-0205486 | ||
| Canonical SMILES: O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)C2CC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCc3ccccc3 | ||
| Standard InChI: InChI=1S/C34H50N4O7/c1-21(2)18-27(31(41)36-26(14-15-28(39)24-12-13-24)19-25-16-17-35-30(25)40)37-32(42)29(22(3)45-34(4,5)6)38-33(43)44-20-23-10-8-7-9-11-23/h7-11,14-15,21-22,24-27,29H,12-13,16-20H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/b15-14+/t22-,25+,26-,27+,29+/m1/s1 | ||
| HET Code: ZU5 | PubChem: 129662165 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C34H50N4O7 | Mol. Weight: 626.3679 | logP: 3.5622 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 16 | TPSA: 151.93 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 145 | A | 21.84 | 15.05 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 99 nM |