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Computationally docked structures of congeneric ligands similar to BDBM12023. This Compound is an exact match to PDB HET ID FFB in crystal structure 1G4J, and this crystal structure was used to guide the docking calculations.
Protein 1G4J
Reference FFB, BDBM12023
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12013 1G4J-results_12013.mol2 4.9186 6
BDBM12014 1G4J-results_12014.mol2 4.7531 2
BDBM12015 1G4J-results_12015.mol2 4.7059 3
BDBM12016 1G4J-results_12016.mol2 4.6662 2
BDBM12018 1G4J-results_12018.mol2 4.6931 2
BDBM12019 1G4J-results_12019.mol2 4.8114 4
BDBM12021 1G4J-results_12021.mol2 4.7496 4
BDBM12022 1G4J-results_12022.mol2 4.6860 4
BDBM12023 1G4J-results_12023.mol2 4.6608 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FFB from the 1G4J 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.