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Computationally docked structures of congeneric ligands similar to BDBM10880. This Compound is an exact match to PDB HET ID AZM in crystal structure 2XTK, and this crystal structure was used to guide the docking calculations.
Protein 2XTK
Reference AZM, BDBM10880
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10868 2XTK-results_10868.mol2 3.2624 >1000000
BDBM10880 2XTK-results_10880.mol2 4.1980 164000
BDBM50165745 2XTK-results_50165745.mol2 3.0250 730000
BDBM50331833 2XTK-results_50331833.mol2 4.8942 315000
BDBM50331834 2XTK-results_50331834.mol2 2.3933 >1000000
BDBM50331835 2XTK-results_50331835.mol2 4.6205 >1000000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AZM from the 2XTK 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.