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 14.19661
BDBM50350923 3Q3T-results_50350923.mol2 11.91932
BDBM50350925 3Q3T-results_50350925.mol2 12.11334
BDBM50350926 3Q3T-results_50350926.mol2 14.42392
BDBM50350927 3Q3T-results_50350927.mol2 13.93612
BDBM50350928 3Q3T-results_50350928.mol2 15.33394700
BDBM50350929 3Q3T-results_50350929.mol2 14.99187
BDBM50350930 3Q3T-results_50350930.mol2 15.06981
BDBM50350931 3Q3T-results_50350931.mol2 10.07132
BDBM50350932 3Q3T-results_50350932.mol2 13.816420
BDBM50350933 3Q3T-results_50350933.mol2 11.483010
BDBM50350934 3Q3T-results_50350934.mol2 13.962423
BDBM50350935 3Q3T-results_50350935.mol2 13.086037
*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.
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