Computationally docked structures of congeneric ligands similar to BDBM18869. This Compound is an exact match to PDB HET ID IH5 in crystal structure 1NAX, and this crystal structure was used to guide the docking calculations.
Protein 1NAX
Reference IH5, BDBM18869
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM18868 1NAX-results_18868.mol2 7.355321
BDBM18869 1NAX-results_18869.mol2 11.65701
BDBM18870 1NAX-results_18870.mol2 11.91180.15
BDBM18913 1NAX-results_18913.mol2 5.21920.20
BDBM18920 1NAX-results_18920.mol2 9.87483
BDBM18926 1NAX-results_18926.mol2 8.406411
BDBM18929 1NAX-results_18929.mol2 9.930050
BDBM18930 1NAX-results_18930.mol2 9.390175;76
BDBM18931 1NAX-results_18931.mol2 9.068387
BDBM18934 1NAX-results_18934.mol2 10.6090124;123
BDBM18935 1NAX-results_18935.mol2 10.309667;68
BDBM18937 1NAX-results_18937.mol2 9.81778
BDBM50171807 1NAX-results_50171807.mol2 8.56632140
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IH5 from the 1NAX 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.
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