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Computationally docked structures of congeneric ligands similar to BDBM11639. This Compound is an exact match to PDB HET ID CEL in crystal structure 1OQ5, and this crystal structure was used to guide the docking calculations.
Protein 1OQ5
Reference CEL, BDBM11639
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11639 1OQ5-results_11639.mol2 7.2874 2121
BDBM13064 1OQ5-results_13064.mol2 4.5749 >100000
BDBM13065 1OQ5-results_13065.mol2 5.9289 >100000
BDBM13067 1OQ5-results_13067.mol2 5.3430 21
BDBM50262062 1OQ5-results_50262062.mol2 2.1429 44;8
BDBM50262063 1OQ5-results_50262063.mol2 2.4695 176;19
BDBM50262064 1OQ5-results_50262064.mol2 2.9072 34
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CEL from the 1OQ5 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.