BindingDB logo
myBDB logout
Computationally docked structures of congeneric ligands similar to BDBM50329046. This Compound is an exact match to PDB HET ID S51 in crystal structure 3OQF, and this crystal structure was used to guide the docking calculations.
Protein 3OQF
Reference S51, BDBM50329046
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50329008 3OQF-results_50329008.mol2 11.4137 84
BDBM50329015 3OQF-results_50329015.mol2 10.7235 12
BDBM50329016 3OQF-results_50329016.mol2 12.8456 4
BDBM50329017 3OQF-results_50329017.mol2 12.5768 4
BDBM50329018 3OQF-results_50329018.mol2 13.0190 2
BDBM50329046 3OQF-results_50329046.mol2 12.1189 91
BDBM50329047 3OQF-results_50329047.mol2 13.2235 9
BDBM50329048 3OQF-results_50329048.mol2 12.1549 18
BDBM50352892 3OQF-results_50352892.mol2 12.7557 410;200;8
BDBM50352911 3OQF-results_50352911.mol2 12.9415 520
BDBM50352912 3OQF-results_50352912.mol2 11.7914 3400
BDBM50352996 3OQF-results_50352996.mol2 11.7248 761
BDBM50353003 3OQF-results_50353003.mol2 12.5938 25;26;14
BDBM50419724 3OQF-results_50419724.mol2 13.6255 427
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of S51 from the 3OQF 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.