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Computationally docked structures of congeneric ligands similar to BDBM14690. This Compound is an exact match to PDB HET ID 852 in crystal structure 1O44, and this crystal structure was used to guide the docking calculations.
Protein 1O44
Reference 852, BDBM14690
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14690 1O44-results_14690.mol2 16.5581 3
BDBM14691 1O44-results_14691.mol2 10.0554 0.25
BDBM14694 1O44-results_14694.mol2 13.1226 450
BDBM14696 1O44-results_14696.mol2 10.4445 120
BDBM14698 1O44-results_14698.mol2 12.1158 2200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 852 from the 1O44 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.