Ligand |
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| Ligand Name: cinnamoyl-leucine-GlnLactam-CO-CO-NH-benzyl | ||
| Canonical SMILES: c1ccccc1/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc3ccccc3 | ||
| Standard InChI: InChI=1S/C30H36N4O5/c1-20(2)17-25(33-26(35)14-13-21-9-5-3-6-10-21)29(38)34-24(18-23-15-16-31-28(23)37)27(36)30(39)32-19-22-11-7-4-8-12-22/h3-14,20,23-25H,15-19H2,1-2H3,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b14-13+/t23-,24-,25-/m0/s1 | ||
| HET Code: E8E | PubChem: 155568446 | |
| DrugBank: - | ChEMBL: CHEMBL4590737 | |
| Molecular Formula: C30H36N4O5 | Mol. Weight: 532.26855 | logP: 2.1272 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 13 | TPSA: 133.47 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 144 | A | 25.17 | 15.07 | Ketone |  |
Binding Affinity |
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