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Computationally docked structures of congeneric ligands similar to BDBM24102. This Compound is an exact match to PDB HET ID MKK in crystal structure 2Q2Z, and this crystal structure was used to guide the docking calculations.
Protein 2Q2Z
Reference MKK, BDBM24102
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50220971 2Q2Z-results_50220971.mol2 9.5951 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MKK from the 2Q2Z 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.