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Computationally docked structures of congeneric ligands similar to BDBM14680. This Compound is an exact match to PDB HET ID 262 in crystal structure 1O4D, and this crystal structure was used to guide the docking calculations.
Protein 1O4D
Reference 262, BDBM14680
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14680 1O4D-results_14680.mol2 4.5624 300000
BDBM14688 1O4D-results_14688.mol2 5.5251 1200000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 262 from the 1O4D 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.