Ligand |
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| Ligand Name: N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-3-FORMYL-O-PHOSPHONOTYROSINAMIDE | ||
| Canonical SMILES: CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)c(C=O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(cc2)-c2ccccc2)C1=O | ||
| Standard InChI: InChI=1S/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/t27-,28-/m0/s1 | ||
| HET Code: 687 | PubChem: 5287544 | |
| DrugBank: DB01678 | ChEMBL: CHEMBL78455 | |
| Molecular Formula: C31H34N3O8P | Mol. Weight: 607.2084 | logP: 3.3823 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 11 | TPSA: 162.34 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 44 | A | 11.54 | 12.53 | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 0.25 nM |
| BindingDB | IC50 : 0.25 nM |