Ligand target Interaction
Ligand_ID G4DBD898

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Target Name Human Telomeric G-quadruplex DNA (PDB ID: 2MS6)
Target Sequence 5'-[TTAGGGT)4-3'
Ligand Name Quercetin
Binding_Detail
Binding_Detail
Binding_Detail
Binding_Detail
Reference 26627543
Ligand Structure
2D Descriptor
SMILES [H:28][O:17][C:5]1=[C:6]([H:24])[C:4]([O:18][H:29])=[C:2]2[C:9](=[O:19])[C:10]([O:20][H:30])=[C:8]([O:7][C:1]2=[C:3]1[H:23])[C:11]1=[C:12]([H:25])[C:14]([H:27])=[C:16]([O:22][H:32])[C:15]([O:21][H:31])=[C:13]1[H:26]
Molecular Formula C15 H10 O7
Molecular Weight (g/mol) 302.236
Net Formal Charge 0
ALogP 1.63
Num_Aromatic_Rings 2
Num_H_Acceptors 7
Num_H_Donors 5
Num_Rings 3
Num_Rotatable_Bonds 1
Energy (kcal/mol) 34.17
Minimized_Energy (kcal/mol) -0.06