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Computationally docked structures of congeneric ligands similar to BDBM14698. This Compound is an exact match to PDB HET ID 821 in crystal structure 1O43, and this crystal structure was used to guide the docking calculations.
Protein 1O43
Reference 821, BDBM14698
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14690 1O43-results_14690.mol2 11.8860 3
BDBM14692 1O43-results_14692.mol2 10.1643 10
BDBM14694 1O43-results_14694.mol2 12.2841 450
BDBM14698 1O43-results_14698.mol2 11.0444 2200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 821 from the 1O43 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.