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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 3.7409 240;3730
BDBM16656 1ZFK-results_16656.mol2 0.1286 75
BDBM16663 1ZFK-results_16663.mol2 0.8880 75
BDBM50211825 1ZFK-results_50211825.mol2 1.7870 12
BDBM50334343 1ZFK-results_50334343.mol2 3.6419 2200
BDBM50334345 1ZFK-results_50334345.mol2 3.2608 65
BDBM50334346 1ZFK-results_50334346.mol2 3.4781 2
BDBM50334353 1ZFK-results_50334353.mol2 4.1912 1765
BDBM50334360 1ZFK-results_50334360.mol2 2.5622 1060
BDBM50334362 1ZFK-results_50334362.mol2 3.5804 5005
BDBM50334363 1ZFK-results_50334363.mol2 4.6156 2485
BDBM50334365 1ZFK-results_50334365.mol2 4.7638 9600
BDBM50349858 1ZFK-results_50349858.mol2 3.7721 12
*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.