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Computationally docked structures of congeneric ligands similar to BDBM14688. This Compound is an exact match to PDB HET ID PSN in crystal structure 1O4K, and this crystal structure was used to guide the docking calculations.
Protein 1O4K
Reference PSN, BDBM14688
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14688 1O4K-results_14688.mol2 4.4521 1200000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PSN from the 1O4K 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.