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Computationally docked structures of congeneric ligands similar to BDBM14693. This Compound is an exact match to PDB HET ID 822 in crystal structure 1O47, and this crystal structure was used to guide the docking calculations.
Protein 1O47
Reference 822, BDBM14693
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14693 1O47-results_14693.mol2 9.9784 4
BDBM14696 1O47-results_14696.mol2 8.8025 120
BDBM14697 1O47-results_14697.mol2 7.8241 2000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 822 from the 1O47 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.