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Computationally docked structures of congeneric ligands similar to BDBM33211. This Compound is an exact match to PDB HET ID ZYV in crystal structure 2WMV, and this crystal structure was used to guide the docking calculations.
Protein 2WMV
Reference ZYV, BDBM33211
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM33211 2WMV-results_33211.mol2 6.9197 9200
BDBM50359800 2WMV-results_50359800.mol2 6.1386 3700
BDBM50359801 2WMV-results_50359801.mol2 6.3354 880
BDBM50359802 2WMV-results_50359802.mol2 5.3449 2300;3200
BDBM50359803 2WMV-results_50359803.mol2 7.1868 3000
BDBM50359804 2WMV-results_50359804.mol2 6.4626 430
BDBM50359805 2WMV-results_50359805.mol2 5.0936 3200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ZYV from the 2WMV 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.