Ligand |
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| Ligand Name: 4,4-difluorocyclohexyl N-[(1S)-3-methyl-1-{[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl}butyl]carbamate | ||
| Canonical SMILES: FC1(F)CCC(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/C20H31F2N3O5/c1-12(2)9-16(25-19(29)30-15-3-6-20(21,22)7-4-15)18(28)24-14(11-26)10-13-5-8-23-17(13)27/h11-16H,3-10H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t13-,14-,16-/m0/s1 | ||
| HET Code: QZ7 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H31F2N3O5 | Mol. Weight: 431.22318 | logP: 1.9151 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 113.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 148 | A | 21.55 | 14.45 | Aldehyde |  |
Binding Affinity |
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