Ligand |
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| Ligand Name: carfilzomib | ||
| Canonical SMILES: c1ccccc1C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc3ccccc3)NC(=O)CN4CCOCC4 | ||
| Standard InChI: InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1 | ||
| HET Code: 3BV | PubChem: 11556711 | |
| DrugBank: DB08889 | ChEMBL: CHEMBL451887 | |
| Molecular Formula: C40H57N5O7 | Mol. Weight: 719.4258 | logP: 2.5835 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 20 | TPSA: 158.47 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | THR 1 | N | 27.58 | - | Epoxide |  |
Binding Affinity |
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