Ligand |
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| Ligand Name: benzyl N-[(2R)-1-[(2S,4R)-2-{[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl}-4-[(4-methylphenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate | ||
| Canonical SMILES: Cc1ccc(CO[C@@H]2C[C@H](N(C2)C(=O)[C@@H](CCc2ccccc2)NC(=O)OCc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)c2nc3ccccc3o2)cc1 | ||
| Standard InChI: InChI=1S/C44H49N5O7/c1-30-19-21-33(22-20-30)28-54-34-26-38(41(51)46-36(17-10-11-25-45)40(50)42-47-35-16-8-9-18-39(35)56-42)49(27-34)43(52)37(24-23-31-12-4-2-5-13-31)48-44(53)55-29-32-14-6-3-7-15-32/h2-9,12-16,18-22,34,36-38H,10-11,17,23-29,45H2,1H3,(H,46,51)(H,48,53)/t34-,36+,37-,38+/m1/s1 | ||
| HET Code: B3C | PubChem: 44563632 | |
| DrugBank: - | ChEMBL: CHEMBL506226 | |
| Molecular Formula: C44H49N5O7 | Mol. Weight: 759.3632 | logP: 6.04682 |
| HBD: 3 | HBA: 9 | |
| #Rotatable Bonds: 18 | TPSA: 166.09 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | B | 16.8 | - | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 12 nM |