Ligand |
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| Ligand Name: GR157368 | ||
| Canonical SMILES: NC(=N)CCCC[C@@H]1[C@@H]2CCC[C@H]2OC1=O | ||
| Standard InChI: InChI=1S/C12H20N2O2/c13-11(14)7-2-1-4-9-8-5-3-6-10(8)16-12(9)15/h8-10H,1-7H2,(H3,13,14)/t8-,9+,10+/m0/s1 | ||
| HET Code: 157 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H20N2O2 | Mol. Weight: 224.15248 | logP: 1.82447 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 5 | TPSA: 76.17 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | SER 195 | B | 20.49 | - | Gamma-Lactone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 130 nM |