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Computationally docked structures of congeneric ligands similar to BDBM50382331. This Compound is an exact match to PDB HET ID RX6 in crystal structure 3Q5H, and this crystal structure was used to guide the docking calculations.
Protein 3Q5H
Reference RX6, BDBM50382331
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM29929 3Q5H-results_29929.mol2 15.4982 6
BDBM29930 3Q5H-results_29930.mol2 14.3448 764
BDBM29935 3Q5H-results_29935.mol2 16.2763 4
BDBM50305452 3Q5H-results_50305452.mol2 13.9884 0.48;0.82;0.80
BDBM50305455 3Q5H-results_50305455.mol2 14.4732 1;3
BDBM50305456 3Q5H-results_50305456.mol2 11.0945 0.48;3
BDBM50305458 3Q5H-results_50305458.mol2 16.6574 0.87;8
BDBM50305462 3Q5H-results_50305462.mol2 13.9998 0.61;3
BDBM50305463 3Q5H-results_50305463.mol2 14.5185 0.62;2
BDBM50305466 3Q5H-results_50305466.mol2 13.7218 0.52;2
BDBM50382331 3Q5H-results_50382331.mol2 10.9207 0.48;0.42;0.56
BDBM50382332 3Q5H-results_50382332.mol2 12.6009 13;6;2
BDBM50382333 3Q5H-results_50382333.mol2 17.4647 1;0.15;0.33
BDBM50382334 3Q5H-results_50382334.mol2 13.6460 0.50;1;0.30;0.47
BDBM50382336 3Q5H-results_50382336.mol2 12.1488 5;3;6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of RX6 from the 3Q5H 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.
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