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Computationally docked structures of congeneric ligands similar to BDBM12020. This Compound is an exact match to PDB HET ID IOC in crystal structure 1I9O, and this crystal structure was used to guide the docking calculations.
Protein 1I9O
Reference IOC, BDBM12020
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12013 1I9O-results_12013.mol2 3.7694 6
BDBM12015 1I9O-results_12015.mol2 3.6744 3
BDBM12018 1I9O-results_12018.mol2 3.6934 2
BDBM12019 1I9O-results_12019.mol2 3.5965 4
BDBM12020 1I9O-results_12020.mol2 3.5178 4
BDBM12021 1I9O-results_12021.mol2 3.9010 4
BDBM12022 1I9O-results_12022.mol2 3.4155 4
BDBM12023 1I9O-results_12023.mol2 3.4647 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IOC from the 1I9O 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.