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Computationally docked structures of congeneric ligands similar to BDBM50304996. This Compound is an exact match to PDB HET ID MK2 in crystal structure 3KC3, and this crystal structure was used to guide the docking calculations.
Protein 3KC3
Reference MK2, BDBM50304996
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50304993 3KC3-results_50304993.mol2 8.3023 5400
BDBM50304994 3KC3-results_50304994.mol2 8.6299 720
BDBM50304995 3KC3-results_50304995.mol2 8.0617 1600
BDBM50304996 3KC3-results_50304996.mol2 8.1308 1300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MK2 from the 3KC3 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.