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Computationally docked structures of congeneric ligands similar to BDBM50149215. This Compound is an exact match to PDB HET ID PRM in crystal structure 1N5R, and this crystal structure was used to guide the docking calculations.
Protein 1N5R
Reference PRM, BDBM50149215
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM31904 1N5R-results_31904.mol2 3.8676 211001100
BDBM50149201 1N5R-results_50149201.mol2 4.5703 4100.00
BDBM50292570 1N5R-results_50292570.mol2 4.9670 0.08;0.16
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PRM from the 1N5R 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.