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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 7.3553 21
BDBM18869 1NAX-results_18869.mol2 11.6570 1
BDBM18870 1NAX-results_18870.mol2 11.9118 0.15
BDBM18913 1NAX-results_18913.mol2 5.2192 0.20
BDBM18920 1NAX-results_18920.mol2 9.8748 3
BDBM18926 1NAX-results_18926.mol2 8.4064 11
BDBM18929 1NAX-results_18929.mol2 9.9300 50
BDBM18930 1NAX-results_18930.mol2 9.3901 75;76
BDBM18931 1NAX-results_18931.mol2 9.0683 87
BDBM18934 1NAX-results_18934.mol2 10.6090 124;123
BDBM18935 1NAX-results_18935.mol2 10.3096 67;68
BDBM18937 1NAX-results_18937.mol2 9.8177 8
BDBM50171807 1NAX-results_50171807.mol2 8.5663 2140
*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.