Ligand |
||
 | ||
| Ligand Name: TG-0204998 | ||
| Canonical SMILES: O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc2ccccc2 | ||
| Standard InChI: InChI=1S/C32H47N5O7/c1-20(2)16-25(28(40)35-24(13-12-21(3)38)17-23-14-15-33-27(23)39)36-29(41)26(18-34-30(42)32(4,5)6)37-31(43)44-19-22-10-8-7-9-11-22/h7-13,20,23-26H,14-19H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/b13-12+/t23-,24+,25-,26-/m0/s1 | ||
| HET Code: ZU3 | PubChem: 59016378 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C32H47N5O7 | Mol. Weight: 613.34753 | logP: 2.1308 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 15 | TPSA: 171.8 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 147 | A | 21.31 | 15.03 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 800 nM |