Ligand |
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| Ligand Name: FR130180 | ||
| Canonical SMILES: FC(F)(F)C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)c2ccc(C(=O)[O-])cc2 | ||
| Standard InChI: InChI=1S/C24H30F3N3O6/c1-12(2)17(19(31)24(25,26)27)28-21(33)16-6-5-11-30(16)22(34)18(13(3)4)29-20(32)14-7-9-15(10-8-14)23(35)36/h7-10,12-13,16-18H,5-6,11H2,1-4H3,(H,28,33)(H,29,32)(H,35,36)/p-1/t16-,17-,18-/m0/s1 | ||
| HET Code: FRW | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C24H29F3N3O6- | Mol. Weight: 512.2014 | logP: 1.0677 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 9 | TPSA: 135.71 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | A | 19.39 | - | Ketone |  |
Binding Affinity |
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