Ligand |
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| Ligand Name: 4-ethylcyclohexyl N-[(1S)-3-methyl-1-{[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl}butyl]carbamate | ||
| Canonical SMILES: CC[C@H]1CC[C@H](CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O | ||
| Standard InChI: InChI=1S/C22H37N3O5/c1-4-15-5-7-18(8-6-15)30-22(29)25-19(11-14(2)3)21(28)24-17(13-26)12-16-9-10-23-20(16)27/h13-19H,4-12H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t15-,16-,17-,18+,19-/m0/s1 | ||
| HET Code: QZJ | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H37N3O5 | Mol. Weight: 423.27332 | logP: 2.306 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 10 | TPSA: 113.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 148 | A | 21.3 | 14.4 | Aldehyde |  |
Binding Affinity |
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