Ligand |
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| Ligand Name: benzyl N-[(8S,11S,14S)-8-formyl-11-(2-methylpropyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate | ||
| Canonical SMILES: c12cn(nn1)CCNC(=O)CC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2)NC(=O)OCc3ccccc3 | ||
| Standard InChI: InChI=1S/C26H35N7O6/c1-17(2)12-21-24(36)28-19(15-34)8-9-23(35)27-10-11-33-14-20(31-32-33)13-22(25(37)29-21)30-26(38)39-16-18-6-4-3-5-7-18/h3-7,14-15,17,19,21-22H,8-13,16H2,1-2H3,(H,27,35)(H,28,36)(H,29,37)(H,30,38)/t19-,21-,22-/m0/s1 | ||
| HET Code: 5LG | PubChem: 127043300 | |
| DrugBank: - | ChEMBL: CHEMBL3828550 | |
| Molecular Formula: C26H35N7O6 | Mol. Weight: 541.2649 | logP: 0.2402 |
| 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 | 11.38 | 14.16 | Aldehyde |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 1600 nM |