Ligand |
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| Ligand Name: FR136706 | ||
| Canonical SMILES: CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F | ||
| Standard InChI: InChI=1S/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17-,19-,20-/m0/s1 | ||
| HET Code: FR1 | PubChem: 5288240 | |
| DrugBank: DB03702 | ChEMBL: CHEMBL1232823 | |
| Molecular Formula: C26H33F3N4O7 | Mol. Weight: 570.23016 | logP: 1.5186 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 11 | TPSA: 161.98 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 188 | N | 16.96 | - | Ketone |  |
Binding Affinity |
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