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Computationally docked structures of congeneric ligands similar to BDBM50334361. This Compound is an exact match to PDB HET ID WWV in crystal structure 3N3J, and this crystal structure was used to guide the docking calculations.
Protein 3N3J
Reference WWV, BDBM50334361
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM54376 3N3J-results_54376.mol2 4.4579 781
BDBM50334343 3N3J-results_50334343.mol2 4.2458 2200
BDBM50334345 3N3J-results_50334345.mol2 3.1508 65
BDBM50334346 3N3J-results_50334346.mol2 3.7013 2
BDBM50334348 3N3J-results_50334348.mol2 4.4280 10
BDBM50334353 3N3J-results_50334353.mol2 5.4049 1765
BDBM50334355 3N3J-results_50334355.mol2 4.6825 1290
BDBM50334357 3N3J-results_50334357.mol2 4.2285 1150
BDBM50334360 3N3J-results_50334360.mol2 3.2619 1060
BDBM50334362 3N3J-results_50334362.mol2 3.7273 5005
BDBM50334363 3N3J-results_50334363.mol2 3.8336 2485
BDBM50334365 3N3J-results_50334365.mol2 4.2527 9600
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of WWV from the 3N3J 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.