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Computationally docked structures of congeneric ligands similar to BDBM5718. This Compound is an exact match to PDB HET ID OLO in crystal structure 1W0X, and this crystal structure was used to guide the docking calculations.
Protein 1W0X
Reference OLO, BDBM5718
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM5718 1W0X-results_5718.mol2 8.6245 7000
BDBM7533 1W0X-results_7533.mol2 8.4395 370;220;140
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of OLO from the 1W0X 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.