Ligand |
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| Ligand Name: MDL 101,146 | ||
| Canonical SMILES: FC(F)(F)C(F)(F)C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)c2ccc(cc2)C(=O)N3CCOCC3 | ||
| Standard InChI: InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m0/s1 | ||
| HET Code: SEI | PubChem: 5289347 | |
| DrugBank: - | ChEMBL: CHEMBL56852 | |
| Molecular Formula: C29H37F5N4O6 | Mol. Weight: 632.2633 | logP: 2.8119 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 10 | TPSA: 125.12 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | A | 21.48 | - | Ketone |  |
Binding Affinity |
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