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 6.909242000
BDBM33211 2WMU-results_33211.mol2 9.56599200
BDBM50359801 2WMU-results_50359801.mol2 7.4610880
BDBM50359802 2WMU-results_50359802.mol2 6.89822300;3200
BDBM50359803 2WMU-results_50359803.mol2 7.49163000
*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.
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