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Computationally docked structures of congeneric ligands similar to BDBM50002370. This Compound is an exact match to PDB HET ID AMQ in crystal structure 3FAT, and this crystal structure was used to guide the docking calculations.
Protein 3FAT
Reference AMQ, BDBM50002370
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17662 3FAT-results_17662.mol2 13.0965 40;155
BDBM50166288 3FAT-results_50166288.mol2 11.1609 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AMQ from the 3FAT 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.