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Computationally docked structures of congeneric ligands similar to BDBM12022. This Compound is an exact match to PDB HET ID IOF in crystal structure 1I9Q, and this crystal structure was used to guide the docking calculations.
Protein 1I9Q
Reference IOF, BDBM12022
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12013 1I9Q-results_12013.mol2 3.7672 6
BDBM12014 1I9Q-results_12014.mol2 3.7839 2
BDBM12015 1I9Q-results_12015.mol2 3.7906 3
BDBM12016 1I9Q-results_12016.mol2 3.9177 2
BDBM12017 1I9Q-results_12017.mol2 3.7815 3
BDBM12018 1I9Q-results_12018.mol2 3.5647 2
BDBM12019 1I9Q-results_12019.mol2 3.3503 4
BDBM12020 1I9Q-results_12020.mol2 3.8303 4
BDBM12021 1I9Q-results_12021.mol2 3.2938 4
BDBM12022 1I9Q-results_12022.mol2 3.3428 4
BDBM12023 1I9Q-results_12023.mol2 3.1254 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IOF from the 1I9Q 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.