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Computationally docked structures of congeneric ligands similar to BDBM50328924. This Compound is an exact match to PDB HET ID LPO in crystal structure 3OAD, and this crystal structure was used to guide the docking calculations.
Protein 3OAD
Reference LPO, BDBM50328924
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50328846 3OAD-results_50328846.mol2 14.1526 3;0.05
BDBM50328847 3OAD-results_50328847.mol2 12.1681 8;0.56
BDBM50328848 3OAD-results_50328848.mol2 12.9828 19;0.40
BDBM50328851 3OAD-results_50328851.mol2 14.3190 4;91
BDBM50328852 3OAD-results_50328852.mol2 14.0095 0.18;8
BDBM50328865 3OAD-results_50328865.mol2 13.9775 6;0.24
BDBM50328904 3OAD-results_50328904.mol2 15.5933 0.16;4
BDBM50328905 3OAD-results_50328905.mol2 14.3364 0.07;1
BDBM50328906 3OAD-results_50328906.mol2 10.5367 0.08;0.90
BDBM50328907 3OAD-results_50328907.mol2 9.0514 0.17;3
BDBM50328908 3OAD-results_50328908.mol2 9.4130 0.05;2
BDBM50328909 3OAD-results_50328909.mol2 17.1299 0.14;2
BDBM50328910 3OAD-results_50328910.mol2 2.8846 0.08;0.50
BDBM50328924 3OAD-results_50328924.mol2 15.9010 0.12;4
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LPO from the 3OAD 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.