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Computationally docked structures of congeneric ligands similar to BDBM11641. This Compound is an exact match to PDB HET ID PIU in crystal structure 1ZE8, and this crystal structure was used to guide the docking calculations.
Protein 1ZE8
Reference PIU, BDBM11641
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11641 1ZE8-results_11641.mol2 7.1620 21
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PIU from the 1ZE8 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.