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Computationally docked structures of congeneric ligands similar to BDBM12021. This Compound is an exact match to PDB HET ID IOE in crystal structure 1I9P, and this crystal structure was used to guide the docking calculations.
Protein 1I9P
Reference IOE, BDBM12021
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12013 1I9P-results_12013.mol2 3.9431 6
BDBM12014 1I9P-results_12014.mol2 2.6487 2
BDBM12015 1I9P-results_12015.mol2 2.9033 3
BDBM12016 1I9P-results_12016.mol2 3.4385 2
BDBM12017 1I9P-results_12017.mol2 3.5534 3
BDBM12019 1I9P-results_12019.mol2 3.3531 4
BDBM12021 1I9P-results_12021.mol2 2.6462 4
BDBM12022 1I9P-results_12022.mol2 2.9613 4
BDBM12023 1I9P-results_12023.mol2 2.9651 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IOE from the 1I9P 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.