Ligand |
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| Ligand Name: (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl N-[(2S)-1-oxo-1-{[(1R)-1-phenylethyl]carbamoyl}hexan-2-yl]carbamate | ||
| Canonical SMILES: c1ccccc1[C@@H](C)NC(=O)C(=O)[C@H](CCCC)NC(=O)O[C@@H](C2(C)C)CN(C2)C(=O)Nc3c(C)noc3C | ||
| Standard InChI: InChI=1S/C28H39N5O6/c1-7-8-14-21(24(34)25(35)29-17(2)20-12-10-9-11-13-20)30-27(37)38-22-15-33(16-28(22,5)6)26(36)31-23-18(3)32-39-19(23)4/h9-13,17,21-22H,7-8,14-16H2,1-6H3,(H,29,35)(H,30,37)(H,31,36)/t17-,21+,22-/m1/s1 | ||
| HET Code: 4PR | PubChem: 59752191 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C28H39N5O6 | Mol. Weight: 541.29004 | logP: 4.26524 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 10 | TPSA: 142.87 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 25 | A | 19.38 | 13.57 | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 15 nM |