Computationally docked structures of congeneric ligands similar to BDBM50349858. This Compound is an exact match to PDB HET ID NR2 in crystal structure 1ZFK, and this crystal structure was used to guide the docking calculations.
Protein 1ZFK
Reference NR2, BDBM50349858
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16654 1ZFK-results_16654.mol2 3.7409240;3730
BDBM16656 1ZFK-results_16656.mol2 0.128675
BDBM16663 1ZFK-results_16663.mol2 0.888075
BDBM50211825 1ZFK-results_50211825.mol2 1.787012
BDBM50334343 1ZFK-results_50334343.mol2 3.64192200
BDBM50334345 1ZFK-results_50334345.mol2 3.260865
BDBM50334346 1ZFK-results_50334346.mol2 3.47812
BDBM50334353 1ZFK-results_50334353.mol2 4.19121765
BDBM50334360 1ZFK-results_50334360.mol2 2.56221060
BDBM50334362 1ZFK-results_50334362.mol2 3.58045005
BDBM50334363 1ZFK-results_50334363.mol2 4.61562485
BDBM50334365 1ZFK-results_50334365.mol2 4.76389600
BDBM50349858 1ZFK-results_50349858.mol2 3.772112
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of NR2 from the 1ZFK 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.
Zoom = SHIFT + LEFT MOUSE BUTTON