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Computationally docked structures of congeneric ligands similar to BDBM5551. This Compound is an exact match to PDB HET ID N41 in crystal structure 1OIY, and this crystal structure was used to guide the docking calculations.
Protein 1OIY
Reference N41, BDBM5551
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM5530 1OIY-results_5530.mol2 9.2715 970
BDBM5536 1OIY-results_5536.mol2 10.6209 400
BDBM5541 1OIY-results_5541.mol2 8.9895 69
BDBM5542 1OIY-results_5542.mol2 9.6753 650
BDBM5551 1OIY-results_5551.mol2 10.5631 64
BDBM5552 1OIY-results_5552.mol2 10.1745 200
BDBM5553 1OIY-results_5553.mol2 10.3755 200
BDBM5554 1OIY-results_5554.mol2 10.6589 300
BDBM5555 1OIY-results_5555.mol2 10.8447 800
BDBM5557 1OIY-results_5557.mol2 10.2389 130
BDBM5558 1OIY-results_5558.mol2 9.8349 300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of N41 from the 1OIY 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.