Ligand |
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| Ligand Name: benzyl N-[(9S,12S,15S)-9-formyl-12-(2-methylpropyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate | ||
| Canonical SMILES: c1ccccc1COC(=O)N[C@@H](Cc(cn23)nn3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCC(=O)NCCC2 | ||
| Standard InChI: InChI=1S/C27H37N7O6/c1-18(2)13-22-25(37)29-20(16-35)9-10-24(36)28-11-6-12-34-15-21(32-33-34)14-23(26(38)30-22)31-27(39)40-17-19-7-4-3-5-8-19/h3-5,7-8,15-16,18,20,22-23H,6,9-14,17H2,1-2H3,(H,28,36)(H,29,37)(H,30,38)(H,31,39)/t20-,22-,23-/m0/s1 | ||
| HET Code: 5LH | PubChem: 71682338 | |
| DrugBank: - | ChEMBL: CHEMBL2397338 | |
| Molecular Formula: C27H37N7O6 | Mol. Weight: 555.2805 | logP: 0.6303 |
| 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 | 11.25 | 14.25 | Aldehyde |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 2400 nM |