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Computationally docked structures of congeneric ligands similar to BDBM50350236. This Compound is an exact match to PDB HET ID 1DI in crystal structure 3SFH, and this crystal structure was used to guide the docking calculations.
Protein 3SFH
Reference 1DI, BDBM50350236
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50350235 3SFH-results_50350235.mol2 7.3040 200
BDBM50350236 3SFH-results_50350236.mol2 5.2936 90
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 1DI from the 3SFH 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.