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Computationally docked structures of congeneric ligands similar to BDBM33281. This Compound is an exact match to PDB HET ID O59 in crystal structure 3IBL, and this crystal structure was used to guide the docking calculations.
Protein 3IBL
Reference O59, BDBM33281
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM33280 3IBL-results_33280.mol2 4.9316 0.70;9000
BDBM33281 3IBL-results_33281.mol2 5.7205 15
BDBM33282 3IBL-results_33282.mol2 5.9121 25
BDBM50154471 3IBL-results_50154471.mol2 4.9740 8
BDBM50159803 3IBL-results_50159803.mol2 5.9584 563
BDBM50159810 3IBL-results_50159810.mol2 6.2736 84
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of O59 from the 3IBL 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.