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Computationally docked structures of congeneric ligands similar to BDBM33282. This Compound is an exact match to PDB HET ID O60 in crystal structure 3IBN, and this crystal structure was used to guide the docking calculations.
Protein 3IBN
Reference O60, BDBM33282
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM33280 3IBN-results_33280.mol2 5.4867 0.70;9000
BDBM33281 3IBN-results_33281.mol2 5.0320 15
BDBM33282 3IBN-results_33282.mol2 5.3318 25
BDBM50154471 3IBN-results_50154471.mol2 2.5110 8
BDBM50159803 3IBN-results_50159803.mol2 4.9596 563
BDBM50159810 3IBN-results_50159810.mol2 5.7906 84
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of O60 from the 3IBN 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.