Ligand |
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| Ligand Name: ZEN-3219 | ||
| Canonical SMILES: Cc1noc(C)c1-c2cn(c(=O)cc2)Cc3ccc(cc3)[C@H]4CO4 | ||
| Standard InChI: InChI=1S/C19H18N2O3/c1-12-19(13(2)24-20-12)16-7-8-18(22)21(10-16)9-14-3-5-15(6-4-14)17-11-23-17/h3-8,10,17H,9,11H2,1-2H3/t17-/m1/s1 | ||
| HET Code: FP7 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H18N2O3 | Mol. Weight: 322.13174 | logP: 3.23974 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 60.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | MET 149 | A | 71.53 | - | Epoxide |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 480 nM |