Ligand |
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| Ligand Name: [2,5-bis(oxidanylidene)pyrrolidin-1-yl] (1~{S},5~{R})-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate | ||
| Canonical SMILES: Fc1ccc(cc1)-n2ccc(n2)[C@H]3[C@@H]([C@@H]34)CN(C4)C(=O)ON5C(=O)CCC5=O | ||
| Standard InChI: InChI=1S/C19H17FN4O4/c20-11-1-3-12(4-2-11)23-8-7-15(21-23)18-13-9-22(10-14(13)18)19(27)28-24-16(25)5-6-17(24)26/h1-4,7-8,13-14,18H,5-6,9-10H2/t13-,14+,18+ | ||
| HET Code: E3A | PubChem: 137349224 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H17FN4O4 | Mol. Weight: 384.12338 | logP: 1.8572 |
| HBD: 0 | HBA: 6 | |
| #Rotatable Bonds: 3 | TPSA: 84.74 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | SER 122 | A | 16.51 | - | O-Acyl Hydroxamic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 46 nM |