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Computationally docked structures of congeneric ligands similar to BDBM50299579. This Compound is an exact match to PDB HET ID 1SD in crystal structure 3HKQ, and this crystal structure was used to guide the docking calculations.
Protein 3HKQ
Reference 1SD, BDBM50299579
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50299573 3HKQ-results_50299573.mol2 7.3095 4500
BDBM50299574 3HKQ-results_50299574.mol2 7.5699 4350;4730
BDBM50299575 3HKQ-results_50299575.mol2 5.7880 4350
BDBM50299576 3HKQ-results_50299576.mol2 9.1220 4510
BDBM50299577 3HKQ-results_50299577.mol2 7.9159 4980
BDBM50299578 3HKQ-results_50299578.mol2 4.5012 4910
BDBM50299579 3HKQ-results_50299579.mol2 4.3544 4550
BDBM50299580 3HKQ-results_50299580.mol2 4.1667 3900
BDBM50299581 3HKQ-results_50299581.mol2 6.3891 3920
BDBM50299582 3HKQ-results_50299582.mol2 6.5257 4100
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 1SD from the 3HKQ 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.