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Computationally docked structures of congeneric ligands similar to BDBM33280. This Compound is an exact match to PDB HET ID O48 in crystal structure 3IBU, and this crystal structure was used to guide the docking calculations.
Protein 3IBU
Reference O48, BDBM33280
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM33280 3IBU-results_33280.mol2 6.0645 0.70;9000
BDBM33281 3IBU-results_33281.mol2 6.5939 15
BDBM33282 3IBU-results_33282.mol2 7.5584 25
BDBM50154471 3IBU-results_50154471.mol2 7.1284 8
BDBM50159803 3IBU-results_50159803.mol2 8.6075 563
BDBM50159810 3IBU-results_50159810.mol2 8.5256 84
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of O48 from the 3IBU 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.