Computationally docked structures of congeneric ligands similar to BDBM7769. This Compound is an exact match to PDB HET ID LS2 in crystal structure 1KE6, and this crystal structure was used to guide the docking calculations.
Protein 1KE6
Reference LS2, BDBM7769
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7743 1KE6-results_7743.mol2 7.37617
BDBM7744 1KE6-results_7744.mol2 2.80173
BDBM7745 1KE6-results_7745.mol2 7.68012
BDBM7747 1KE6-results_7747.mol2 6.62486
BDBM7748 1KE6-results_7748.mol2 7.14495
BDBM7754 1KE6-results_7754.mol2 6.73274
BDBM7760 1KE6-results_7760.mol2 8.09773
BDBM7761 1KE6-results_7761.mol2 7.835875
BDBM7766 1KE6-results_7766.mol2 6.63566
BDBM7767 1KE6-results_7767.mol2 7.87808
BDBM7768 1KE6-results_7768.mol2 8.360326
BDBM7769 1KE6-results_7769.mol2 8.10356
BDBM7770 1KE6-results_7770.mol2 9.542713
BDBM7771 1KE6-results_7771.mol2 6.648450
BDBM7772 1KE6-results_7772.mol2 6.894736
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LS2 from the 1KE6 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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