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Computationally docked structures of congeneric ligands similar to BDBM14772. This Compound is an exact match to PDB HET ID 5RM in crystal structure 1XM6, and this crystal structure was used to guide the docking calculations.
Protein 1XM6
Reference 5RM, BDBM14772
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14361 1XM6-results_14361.mol2 8.0463 570
BDBM14772 1XM6-results_14772.mol2 8.0836 420
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 5RM from the 1XM6 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.