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Computationally docked structures of congeneric ligands similar to BDBM7773. This Compound is an exact match to PDB HET ID LS3 in crystal structure 1KE7, and this crystal structure was used to guide the docking calculations.
Protein 1KE7
Reference LS3, BDBM7773
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7686 1KE7-results_7686.mol2 8.3134 2
BDBM7687 1KE7-results_7687.mol2 7.9048 3
BDBM7702 1KE7-results_7702.mol2 7.0832 54
BDBM7716 1KE7-results_7716.mol2 8.8397 28
BDBM7717 1KE7-results_7717.mol2 8.7949 2
BDBM7719 1KE7-results_7719.mol2 10.1010 2
BDBM7771 1KE7-results_7771.mol2 6.7926 50
BDBM7772 1KE7-results_7772.mol2 7.0210 36
BDBM7773 1KE7-results_7773.mol2 7.7380 9
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LS3 from the 1KE7 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.