Ligand |
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| Ligand Name: (2S)-1-[(2R)-2-(methylamino)-3-phenyl-propanoyl]-N-[(2S)-4,4,5,5,5-pentafluoro-1-(1H-indol-3-yl)-3-oxo-pentan-2-yl]pyrrolidine-2-carboxamide | ||
| Canonical SMILES: CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(F)(F)C(F)(F)F | ||
| Standard InChI: InChI=1S/C28H29F5N4O3/c1-34-22(14-17-8-3-2-4-9-17)26(40)37-13-7-12-23(37)25(39)36-21(24(38)27(29,30)28(31,32)33)15-18-16-35-20-11-6-5-10-19(18)20/h2-6,8-11,16,21-23,34-35H,7,12-15H2,1H3,(H,36,39)/t21-,22+,23-/m0/s1 | ||
| HET Code: MDL | PubChem: 5288794 | |
| DrugBank: - | ChEMBL: CHEMBL1234249 | |
| Molecular Formula: C28H29F5N4O3 | Mol. Weight: 564.216 | logP: 3.7836 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 10 | TPSA: 94.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | H | 23.26 | - | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 250 nM |