Ligand |
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| Ligand Name: Cbz-Leu-Glu-Thr-AAsp-CHCH-CON-tetrahydroquinoline | ||
| Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NN(CC(O)=O)C(=O)\C=C\C(=O)N1CCCc2ccccc12 | ||
| Standard InChI: InChI=1S/C38H48N6O12/c1-23(2)20-28(40-38(55)56-22-25-10-5-4-6-11-25)36(53)39-27(15-18-32(48)49)35(52)41-34(24(3)45)37(54)42-44(21-33(50)51)31(47)17-16-30(46)43-19-9-13-26-12-7-8-14-29(26)43/h4-8,10-12,14,16-17,23-24,27-28,34,45H,9,13,15,18-22H2,1-3H3,(H,39,53)(H,40,55)(H,41,52)(H,42,54)(H,48,49)(H,50,51)/b17-16+/t24-,27+,28+,34+/m1/s1 | ||
| HET Code: MX5 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C38H48N6O12 | Mol. Weight: 780.333 | logP: 1.0227 |
| HBD: 7 | HBA: 10 | |
| #Rotatable Bonds: 18 | TPSA: 261.08 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 360 | A | 13.16 | 14.04 | Vinyl Carbonyl |  |
Binding Affinity |
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