Ligand |
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| Ligand Name: benzyl N-[(1S)-3-methyl-1-{[(2S)-1-{[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}-1-oxobutan-2-yl]carbamoyl}butyl]carbamate | ||
| Canonical SMILES: CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCN(C)CC1 | ||
| Standard InChI: InChI=1S/C27H43N5O5/c1-5-22(24(33)26(35)28-12-9-13-32-16-14-31(4)15-17-32)29-25(34)23(18-20(2)3)30-27(36)37-19-21-10-7-6-8-11-21/h6-8,10-11,20,22-23H,5,9,12-19H2,1-4H3,(H,28,35)(H,29,34)(H,30,36)/t22-,23-/m0/s1 | ||
| HET Code: K2Z | PubChem: 25053410 | |
| DrugBank: - | ChEMBL: CHEMBL471313 | |
| Molecular Formula: C27H43N5O5 | Mol. Weight: 517.3264 | logP: 1.5451 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 14 | TPSA: 120.08 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 115 | A | 19.4 | 11.52 | Ketone |  |
Binding Affinity |
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