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Computationally docked structures of congeneric ligands similar to BDBM14014. This Compound is an exact match to PDB HET ID U66 in crystal structure 1LD7, and this crystal structure was used to guide the docking calculations.
Protein 1LD7
Reference U66, BDBM14014
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14011 1LD7-results_14011.mol2 2.2604 5;2200
BDBM14013 1LD7-results_14013.mol2 2.8625 2;150
BDBM14015 1LD7-results_14015.mol2 3.7780 1;35
BDBM14016 1LD7-results_14016.mol2 5.3919 2;32
BDBM14017 1LD7-results_14017.mol2 5.8329 1;39
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of U66 from the 1LD7 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.