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Computationally docked structures of congeneric ligands similar to BDBM14687. This Compound is an exact match to PDB HET ID IS2 in crystal structure 1O4J, and this crystal structure was used to guide the docking calculations.
Protein 1O4J
Reference IS2, BDBM14687
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14687 1O4J-results_14687.mol2 3.5881 4400000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IS2 from the 1O4J 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.