Ligand |
||
 | ||
| Ligand Name: CA074 | ||
| Canonical SMILES: CCCNC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O | ||
| Standard InChI: InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13+,14+/m0/s1 | ||
| HET Code: 074 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H29N3O6 | Mol. Weight: 383.20563 | logP: -0.1135 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 128.34 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 100 | A | 14.88 | 14.95 | Epoxide |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 63.9 nM |