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Computationally docked structures of congeneric ligands similar to BDBM14691. This Compound is an exact match to PDB HET ID 687 in crystal structure 1O45, and this crystal structure was used to guide the docking calculations.
Protein 1O45
Reference 687, BDBM14691
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14691 1O45-results_14691.mol2 12.0772 0.25
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 687 from the 1O45 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.