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Computationally docked structures of congeneric ligands similar to BDBM50335530. This Compound is an exact match to PDB HET ID RAR in crystal structure 3FL8, and this crystal structure was used to guide the docking calculations.
Protein 3FL8
Reference RAR, BDBM50335530
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50335530 3FL8-results_50335530.mol2 10.9878 54
BDBM50335532 3FL8-results_50335532.mol2 9.5509 96
BDBM50335533 3FL8-results_50335533.mol2 10.9664 170
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of RAR from the 3FL8 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.