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Computationally docked structures of congeneric ligands similar to BDBM50056190. This Compound is an exact match to PDB HET ID CQA in crystal structure 4FGZ, and this crystal structure was used to guide the docking calculations.
Protein 4FGZ
Reference CQA, BDBM50056190
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM22985 4FGZ-results_22985.mol2 4.5160 554000
BDBM50041457 4FGZ-results_50041457.mol2 5.2199 1350000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CQA from the 4FGZ 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.