Ligand |
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| Ligand Name: Cbz-Asp-Glu-Val-AAsp-CHCH-CON(CH3)CH2Ph | ||
| Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)\C=C\C(=O)N(C)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C36H44N6O13/c1-22(2)32(35(53)40-42(20-31(49)50)28(44)16-15-27(43)41(3)19-23-10-6-4-7-11-23)39-33(51)25(14-17-29(45)46)37-34(52)26(18-30(47)48)38-36(54)55-21-24-12-8-5-9-13-24/h4-13,15-16,22,25-26,32H,14,17-21H2,1-3H3,(H,37,52)(H,38,54)(H,39,51)(H,40,53)(H,45,46)(H,47,48)(H,49,50)/b16-15+/t25-,26-,32-/m0/s1 | ||
| HET Code: MX3 | PubChem: 11422854 | |
| DrugBank: - | ChEMBL: CHEMBL59435 | |
| Molecular Formula: C36H44N6O13 | Mol. Weight: 768.29663 | logP: 0.4057 |
| HBD: 7 | HBA: 10 | |
| #Rotatable Bonds: 20 | TPSA: 278.15 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 163 | A | 16.93 | 14.1 | Vinyl Carbonyl |  |
Binding Affinity |
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