Ligand |
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| Ligand Name: benzyl N-[(12S,15S,18S)-15-(cyclohexylmethyl)-12-formyl-9,14,17-trioxo-1,8,13,16,21,22-hexaazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate | ||
| Canonical SMILES: c12cn(nn2)CCCCCCNC(=O)CC[C@@H](C=O)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](C1)NC(=O)OCc4ccccc4 | ||
| Standard InChI: InChI=1S/C33H47N7O6/c41-22-26-15-16-30(42)34-17-9-1-2-10-18-40-21-27(38-39-40)20-29(37-33(45)46-23-25-13-7-4-8-14-25)32(44)36-28(31(43)35-26)19-24-11-5-3-6-12-24/h4,7-8,13-14,21-22,24,26,28-29H,1-3,5-6,9-12,15-20,23H2,(H,34,42)(H,35,43)(H,36,44)(H,37,45)/t26-,28-,29-/m0/s1 | ||
| HET Code: 5LJ | PubChem: 127043111 | |
| DrugBank: - | ChEMBL: CHEMBL3827800 | |
| Molecular Formula: C33H47N7O6 | Mol. Weight: 637.35876 | logP: 2.7249 |
| HBD: 4 | HBA: 9 | |
| #Rotatable Bonds: 6 | TPSA: 173.41 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 139 | A | 16.84 | 13.95 | Aldehyde |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 6100 nM |