Ligand |
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| Ligand Name: bortezomib | ||
| Canonical SMILES: c1ccccc1C[C@@H](C(=O)N[C@H](B(O)O)CC(C)C)NC(=O)c2cnccn2 | ||
| Standard InChI: InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1 | ||
| HET Code: BO2 | PubChem: 387447 | |
| DrugBank: DB00188 | ChEMBL: CHEMBL325041 | |
| Molecular Formula: C19H25BN4O4 | Mol. Weight: 384.1969 | logP: 0.3606 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 9 | TPSA: 124.44 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | THR 1 | V | 26.42 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| BindingDB | IC50 : 4 nM , IC50 : 6.7 nM , IC50 : 6.2 nM , IC50 : 4.5 nM , IC50 : 97 nM , IC50 : 4.7 nM , IC50 : 1880 nM , IC50 : 7 nM , IC50 : 7.9 nM , IC50 : 8.3 nM , IC50 : 140 nM , IC50 : 0.5 nM , IC50 : 130 nM , IC50 : 2100 nM , Ki : 9.8 nM , IC50 : 2000 nM , IC50 : 120 nM , IC50 : 1930 nM , IC50 : 1.9 nM , IC50 : 8.96 nM , IC50 : 4.4 nM , IC50 : 3998 nM , IC50 : 19 nM , IC50 : 7.1 nM , IC50 : 28 nM , IC50 : 440 nM , IC50 : 30 nM , IC50 : 590 nM , Ki : 0.6 nM , IC50 : 700 nM , IC50 : 53 nM |