Ligand |
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| Ligand Name: [1-(4-FLUOROBENZYL)CYCLOBUTYL]METHYL (1S)-1-[OXO(1H-PYRAZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE | ||
| Canonical SMILES: c1cn[nH]c1NC(=O)C(=O)[C@H](CCCC)NC(=O)OCC2(CCC2)Cc3ccc(F)cc3 | ||
| Standard InChI: InChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1 | ||
| HET Code: FSP | PubChem: 5288259 | |
| DrugBank: DB01858 | ChEMBL: CHEMBL185097 | |
| Molecular Formula: C23H29FN4O4 | Mol. Weight: 444.2173 | logP: 3.7544 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 11 | TPSA: 113.18 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 139 | A | 16.84 | 11.69 | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 0.83 nM |
| BindingDB | IC50 : 0.83 nM |