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Computationally docked structures of congeneric ligands similar to BDBM50334354. This Compound is an exact match to PDB HET ID WWZ in crystal structure 3N4B, and this crystal structure was used to guide the docking calculations.
Protein 3N4B
Reference WWZ, BDBM50334354
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16654 3N4B-results_16654.mol2 5.5172 240;3730
BDBM54376 3N4B-results_54376.mol2 5.2080 781
BDBM50146756 3N4B-results_50146756.mol2 3.2585 50;8
BDBM50334347 3N4B-results_50334347.mol2 5.5150 85
BDBM50334353 3N4B-results_50334353.mol2 6.5465 1765
BDBM50334354 3N4B-results_50334354.mol2 4.4304 960;96
BDBM50334355 3N4B-results_50334355.mol2 4.4824 1290
BDBM50334356 3N4B-results_50334356.mol2 4.7120 2634
BDBM50334357 3N4B-results_50334357.mol2 4.8227 1150
BDBM50334362 3N4B-results_50334362.mol2 4.4163 5005
BDBM50334363 3N4B-results_50334363.mol2 5.2710 2485
BDBM50334365 3N4B-results_50334365.mol2 6.3660 9600
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of WWZ from the 3N4B 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.