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Computationally docked structures of congeneric ligands similar to BDBM12018. This Compound is an exact match to PDB HET ID IOA in crystal structure 1I9N, and this crystal structure was used to guide the docking calculations.
Protein 1I9N
Reference IOA, BDBM12018
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12013 1I9N-results_12013.mol2 4.3525 6
BDBM12014 1I9N-results_12014.mol2 4.2040 2
BDBM12015 1I9N-results_12015.mol2 3.9929 3
BDBM12016 1I9N-results_12016.mol2 4.5308 2
BDBM12017 1I9N-results_12017.mol2 4.2434 3
BDBM12018 1I9N-results_12018.mol2 4.3494 2
BDBM12019 1I9N-results_12019.mol2 3.3958 4
BDBM12020 1I9N-results_12020.mol2 4.2496 4
BDBM12021 1I9N-results_12021.mol2 4.1235 4
BDBM12022 1I9N-results_12022.mol2 4.4519 4
BDBM12023 1I9N-results_12023.mol2 4.4222 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IOA from the 1I9N 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.