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Computationally docked structures of congeneric ligands similar to BDBM50350935. This Compound is an exact match to PDB HET ID RX0 in crystal structure 3Q3T, and this crystal structure was used to guide the docking calculations.
Protein 3Q3T
Reference RX0, BDBM50350935
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50350922 3Q3T-results_50350922.mol2 14.1966 1
BDBM50350923 3Q3T-results_50350923.mol2 11.9193 2
BDBM50350925 3Q3T-results_50350925.mol2 12.1133 4
BDBM50350926 3Q3T-results_50350926.mol2 14.4239 2
BDBM50350927 3Q3T-results_50350927.mol2 13.9361 2
BDBM50350928 3Q3T-results_50350928.mol2 15.3339 4700
BDBM50350929 3Q3T-results_50350929.mol2 14.9918 7
BDBM50350930 3Q3T-results_50350930.mol2 15.0698 1
BDBM50350931 3Q3T-results_50350931.mol2 10.0713 2
BDBM50350932 3Q3T-results_50350932.mol2 13.8164 20
BDBM50350933 3Q3T-results_50350933.mol2 11.4830 10
BDBM50350934 3Q3T-results_50350934.mol2 13.9624 23
BDBM50350935 3Q3T-results_50350935.mol2 13.0860 37
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of RX0 from the 3Q3T 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.