Ligand |
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| Ligand Name: benzyl N-[(9S,12S,15S)-12-(cyclohexylmethyl)-9-formyl-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate | ||
| Canonical SMILES: c12cn(nn2)CCCNC(=O)CC[C@@H](C=O)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](C1)NC(=O)OCc4ccccc4 | ||
| Standard InChI: InChI=1S/C30H41N7O6/c38-19-23-12-13-27(39)31-14-7-15-37-18-24(35-36-37)17-26(34-30(42)43-20-22-10-5-2-6-11-22)29(41)33-25(28(40)32-23)16-21-8-3-1-4-9-21/h2,5-6,10-11,18-19,21,23,25-26H,1,3-4,7-9,12-17,20H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)/t23-,25-,26-/m0/s1 | ||
| HET Code: DW7 | PubChem: 127043303 | |
| DrugBank: - | ChEMBL: CHEMBL3827705 | |
| Molecular Formula: C30H41N7O6 | Mol. Weight: 595.3118 | logP: 1.5546 |
| 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 | 13.03 | 14.28 | Aldehyde |  |
Binding Affinity |
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