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Computationally docked structures of congeneric ligands similar to BDBM27087. This Compound is an exact match to PDB HET ID L0G in crystal structure 2W1G, and this crystal structure was used to guide the docking calculations.
Protein 2W1G
Reference L0G, BDBM27087
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM27077 2W1G-results_27077.mol2 4.8362 70
BDBM27078 2W1G-results_27078.mol2 4.6616 6
BDBM27079 2W1G-results_27079.mol2 7.3861 4
BDBM27083 2W1G-results_27083.mol2 7.2730 2
BDBM27085 2W1G-results_27085.mol2 6.9380 13
BDBM27086 2W1G-results_27086.mol2 7.6952 26
BDBM27087 2W1G-results_27087.mol2 6.4925 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of L0G from the 2W1G 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.