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Computationally docked structures of congeneric ligands similar to BDBM14679. This Compound is an exact match to PDB HET ID 300 in crystal structure 1O41, and this crystal structure was used to guide the docking calculations.
Protein 1O41
Reference 300, BDBM14679
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14679 1O41-results_14679.mol2 7.7112 900000
BDBM14680 1O41-results_14680.mol2 6.9677 300000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 300 from the 1O41 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.