Ligand |
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| Ligand Name: benzyl N-[(1S)-5-amino-1-{[(1S)-1-{[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl}-3-phenylpropyl]carbamoyl}pentyl]carbamate | ||
| Canonical SMILES: NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1 | ||
| Standard InChI: InChI=1S/C37H46N6O6/c38-23-11-9-18-29(33(44)36-42-28-17-7-8-20-32(28)49-36)40-35(46)31(22-21-26-13-3-1-4-14-26)41-34(45)30(19-10-12-24-39)43-37(47)48-25-27-15-5-2-6-16-27/h1-8,13-17,20,29-31H,9-12,18-19,21-25,38-39H2,(H,40,46)(H,41,45)(H,43,47)/t29-,30-,31-/m0/s1 | ||
| HET Code: B4C | PubChem: 44563623 | |
| DrugBank: - | ChEMBL: CHEMBL504394 | |
| Molecular Formula: C37H46N6O6 | Mol. Weight: 670.3479 | logP: 4.1659 |
| HBD: 5 | HBA: 9 | |
| #Rotatable Bonds: 20 | TPSA: 191.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | B | 16.36 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 5780 nM |