Ligand |
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| Ligand Name: RU82197 | ||
| Canonical SMILES: CC(=O)N[C@@H](Cc1ccc(C(O)=O)c(C=O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(cc2)-c2ccccc2)C1=O | ||
| Standard InChI: InChI=1S/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/t28-,29-/m0/s1 | ||
| HET Code: 197 | PubChem: 5287443 | |
| DrugBank: DB03268 | ChEMBL: CHEMBL358866 | |
| Molecular Formula: C32H33N3O6 | Mol. Weight: 555.23694 | logP: 3.609 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 10 | TPSA: 132.88 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 44 | A | 14.99 | 12.43 | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 120 nM |
| BindingDB | IC50 : 120 nM |