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Computationally docked structures of congeneric ligands similar to BDBM33279. This Compound is an exact match to PDB HET ID BOW in crystal structure 3IBI, and this crystal structure was used to guide the docking calculations.
Protein 3IBI
Reference BOW, BDBM33279
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM33280 3IBI-results_33280.mol2 6.6758 0.70;9000
BDBM33281 3IBI-results_33281.mol2 6.8557 15
BDBM33282 3IBI-results_33282.mol2 7.2466 25
BDBM50154471 3IBI-results_50154471.mol2 7.2039 8
BDBM50159803 3IBI-results_50159803.mol2 7.8467 563
BDBM50159810 3IBI-results_50159810.mol2 7.2354 84
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BOW from the 3IBI 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.