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Computationally docked structures of congeneric ligands similar to BDBM50121720. This Compound is an exact match to PDB HET ID R64 in crystal structure 1IYL, and this crystal structure was used to guide the docking calculations.
Protein 1IYL
Reference R64, BDBM50121720
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50101968 1IYL-results_50101968.mol2 9.0090 1700
BDBM50109879 1IYL-results_50109879.mol2 12.0422 4
BDBM50109882 1IYL-results_50109882.mol2 12.3675 6
BDBM50121720 1IYL-results_50121720.mol2 11.1621 1
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of R64 from the 1IYL 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.