Ligand |
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| Ligand Name: Ixazomib | ||
| Canonical SMILES: CC(C)C[C@@H](B(O)O)NC(=O)CNC(=O)c1cc(Cl)ccc1Cl | ||
| Standard InChI: InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1 | ||
| HET Code: 6V8 | PubChem: 25183872 | |
| DrugBank: DB09570 | ChEMBL: CHEMBL2141296 | |
| Molecular Formula: C14H19BCl2N2O4 | Mol. Weight: 360.08148 | logP: 1.2661 |
| HBD: 4 | HBA: 4 | |
| #Rotatable Bonds: 7 | TPSA: 98.66 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | THR 2 | V | 28.29 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| BindingDB | IC50 : 7.7 nM , IC50 : 3500 nM , IC50 : 3.4 nM , IC50 : 31 nM |