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Computationally docked structures of congeneric ligands similar to BDBM50377332. This Compound is an exact match to PDB HET ID 3BS in crystal structure 3EFT, and this crystal structure was used to guide the docking calculations.
Protein 3EFT
Reference 3BS, BDBM50377332
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50154333 3EFT-results_50154333.mol2 4.4131 25
BDBM50208755 3EFT-results_50208755.mol2 5.1099 11
BDBM50346723 3EFT-results_50346723.mol2 5.3447 351
BDBM50346729 3EFT-results_50346729.mol2 5.4898 10
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 3BS from the 3EFT 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.