Ligand |
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| Ligand Name: RU82129 | ||
| Canonical SMILES: CC(=O)N\C(=C/c1ccc(CC(O)=O)c(C=O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(cc2)-c2ccccc2)C1=O | ||
| Standard InChI: InChI=1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)/b30-18-/t29-/m0/s1 | ||
| HET Code: 821 | PubChem: 5287555 | |
| DrugBank: DB03104 | ChEMBL: CHEMBL356002 | |
| Molecular Formula: C33H33N3O6 | Mol. Weight: 567.23694 | logP: 3.9677 |
| 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 | 11.7 | 12.65 | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 2200 nM |
| BindingDB | IC50 : 2200 nM |