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Computationally docked structures of congeneric ligands similar to BDBM32646. This Compound is an exact match to PDB HET ID L22 in crystal structure 2W70, and this crystal structure was used to guide the docking calculations.
Protein 2W70
Reference L22, BDBM32646
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM32645 2W70-results_32645.mol2 9.2600 59300
BDBM32646 2W70-results_32646.mol2 8.4100 12000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of L22 from the 2W70 is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.