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Computationally docked structures of congeneric ligands similar to BDBM49091. This Compound is an exact match to PDB HET ID FCF in crystal structure 3FCF, and this crystal structure was used to guide the docking calculations.
Protein 3FCF
Reference FCF, BDBM49091
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM36452 3FCF-results_36452.mol2 10.5831 40000
BDBM36453 3FCF-results_36453.mol2 11.6943 1300
BDBM36454 3FCF-results_36454.mol2 9.7864 100000
BDBM36457 3FCF-results_36457.mol2 4.6719 750000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FCF from the 3FCF 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.