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Computationally docked structures of congeneric ligands similar to BDBM50382334. This Compound is an exact match to PDB HET ID RX5 in crystal structure 3Q4B, and this crystal structure was used to guide the docking calculations.
Protein 3Q4B
Reference RX5, BDBM50382334
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM29929 3Q4B-results_29929.mol2 13.6935 6
BDBM29930 3Q4B-results_29930.mol2 12.8246 764
BDBM29935 3Q4B-results_29935.mol2 14.8088 4
BDBM50305452 3Q4B-results_50305452.mol2 13.5251 0.48;0.82;0.80
BDBM50305455 3Q4B-results_50305455.mol2 13.0155 1;3
BDBM50305456 3Q4B-results_50305456.mol2 10.6950 0.48;3
BDBM50305458 3Q4B-results_50305458.mol2 15.2135 0.87;8
BDBM50305462 3Q4B-results_50305462.mol2 12.5169 0.61;3
BDBM50305463 3Q4B-results_50305463.mol2 12.5423 0.62;2
BDBM50305466 3Q4B-results_50305466.mol2 12.6744 0.52;2
BDBM50382331 3Q4B-results_50382331.mol2 13.1936 0.48;0.42;0.56
BDBM50382332 3Q4B-results_50382332.mol2 12.2756 13;6;2
BDBM50382334 3Q4B-results_50382334.mol2 13.9174 0.50;1;0.30;0.47
BDBM50382336 3Q4B-results_50382336.mol2 12.1627 5;3;6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of RX5 from the 3Q4B 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.