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Computationally docked structures of congeneric ligands similar to BDBM7762. This Compound is an exact match to PDB HET ID LS1 in crystal structure 1KE5, and this crystal structure was used to guide the docking calculations.
Protein 1KE5
Reference LS1, BDBM7762
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7682 1KE5-results_7682.mol2 8.2685 690
BDBM7683 1KE5-results_7683.mol2 7.8828 360
BDBM7702 1KE5-results_7702.mol2 7.7107 54
BDBM7712 1KE5-results_7712.mol2 6.2628 310
BDBM7716 1KE5-results_7716.mol2 8.0073 28
BDBM7719 1KE5-results_7719.mol2 9.7401 2
BDBM7732 1KE5-results_7732.mol2 9.4998 61
BDBM7762 1KE5-results_7762.mol2 7.9797 560
BDBM7763 1KE5-results_7763.mol2 10.4566 1000
BDBM7764 1KE5-results_7764.mol2 8.0677 1000
BDBM7765 1KE5-results_7765.mol2 8.6894 210
BDBM91781 1KE5-results_91781.mol2 9.0000 840
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LS1 from the 1KE5 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.