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Computationally docked structures of congeneric ligands similar to BDBM50313479. This Compound is an exact match to PDB HET ID KX1 in crystal structure 3KX1, and this crystal structure was used to guide the docking calculations.
Protein 3KX1
Reference KX1, BDBM50313479
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50313473 3KX1-results_50313473.mol2 0.7013 84
BDBM50313474 3KX1-results_50313474.mol2 0.1488 11
BDBM50313476 3KX1-results_50313476.mol2 2.0078 4
BDBM50313479 3KX1-results_50313479.mol2 1.9452 100
BDBM50328886 3KX1-results_50328886.mol2 3.2088 10
BDBM50328889 3KX1-results_50328889.mol2 2.8689 9
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of KX1 from the 3KX1 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.