Ligand |
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| Ligand Name: RL3 | ||
| Canonical SMILES: CN(C)C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 | ||
| Standard InChI: InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+ | ||
| HET Code: SR2 | PubChem: 5328969 | |
| DrugBank: DB08564 | ChEMBL: CHEMBL94061 | |
| Molecular Formula: C20H20BrN5O | Mol. Weight: 425.0851 | logP: 4.1922 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 70.15 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 345 | A | 40.08 | - | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 236 nM |
| BindingDB | IC50 : 236-5710 nM , IC50 : 236 nM , IC50 : 5710 nM , IC50 : 27000 nM |