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Computationally docked structures of congeneric ligands similar to BDBM33210. This Compound is an exact match to PDB HET ID ZYU in crystal structure 2WMU, and this crystal structure was used to guide the docking calculations.
Protein 2WMU
Reference ZYU, BDBM33210
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM33210 2WMU-results_33210.mol2 6.9092 42000
BDBM33211 2WMU-results_33211.mol2 9.5659 9200
BDBM50359801 2WMU-results_50359801.mol2 7.4610 880
BDBM50359802 2WMU-results_50359802.mol2 6.8982 2300;3200
BDBM50359803 2WMU-results_50359803.mol2 7.4916 3000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ZYU from the 2WMU 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.