Ligand |
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| Ligand Name: benzyl N-[(8S,11S,14S)-11-(cyclohexylmethyl)-8-formyl-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(nn2)CCNC(=O)CC[C@@H](C=O)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](C1)NC(=O)OCc4ccccc4 | ||
| Standard InChI: InChI=1S/C29H39N7O6/c37-18-22-11-12-26(38)30-13-14-36-17-23(34-35-36)16-25(33-29(41)42-19-21-9-5-2-6-10-21)28(40)32-24(27(39)31-22)15-20-7-3-1-4-8-20/h2,5-6,9-10,17-18,20,22,24-25H,1,3-4,7-8,11-16,19H2,(H,30,38)(H,31,39)(H,32,40)(H,33,41)/t22-,24-,25-/m0/s1 | ||
| HET Code: DW4 | PubChem: 127043301 | |
| DrugBank: - | ChEMBL: CHEMBL3828746 | |
| Molecular Formula: C29H39N7O6 | Mol. Weight: 581.2962 | logP: 1.1645 |
| 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 | 12.2 | 14.23 | Aldehyde |  |
Binding Affinity |
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