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Computationally docked structures of congeneric ligands similar to BDBM33217. This Compound is an exact match to PDB HET ID ZY6 in crystal structure 2WMX, and this crystal structure was used to guide the docking calculations.
Protein 2WMX
Reference ZY6, BDBM33217
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM33212 2WMX-results_33212.mol2 6.5611 1200;1000
BDBM33213 2WMX-results_33213.mol2 5.6005 390
BDBM33214 2WMX-results_33214.mol2 6.2454 290
BDBM33215 2WMX-results_33215.mol2 4.8673 890
BDBM33216 2WMX-results_33216.mol2 4.6907 700
BDBM33217 2WMX-results_33217.mol2 5.5239 860
BDBM50359804 2WMX-results_50359804.mol2 6.7705 430
BDBM50359805 2WMX-results_50359805.mol2 5.8225 3200
BDBM50359829 2WMX-results_50359829.mol2 8.4029 1500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ZY6 from the 2WMX 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.