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Computationally docked structures of congeneric ligands similar to BDBM17446. This Compound is an exact match to PDB HET ID TN4 in crystal structure 1B6A, and this crystal structure was used to guide the docking calculations.
Protein 1B6A
Reference TN4, BDBM17446
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17446 1B6A-results_17446.mol2 6.2442 1;1050;1320
BDBM36588 1B6A-results_36588.mol2 5.8070 1
BDBM36589 1B6A-results_36589.mol2 3.4764 0.40
BDBM36591 1B6A-results_36591.mol2 3.9322 8
BDBM36595 1B6A-results_36595.mol2 4.8858 2
BDBM36596 1B6A-results_36596.mol2 3.9993 4
BDBM36597 1B6A-results_36597.mol2 4.0410 0.10
BDBM50131563 1B6A-results_50131563.mol2 5.8064 53600
BDBM50137403 1B6A-results_50137403.mol2 5.9708 0.43
BDBM50137405 1B6A-results_50137405.mol2 6.4784 0.39
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TN4 from the 1B6A 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.