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Computationally docked structures of congeneric ligands similar to BDBM26189. This Compound is an exact match to PDB HET ID RCO in crystal structure 4E49, and this crystal structure was used to guide the docking calculations.
Protein 4E49
Reference RCO, BDBM26189
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM26187 4E49-results_26187.mol2 3.3830 5500;5600;7400
BDBM26188 4E49-results_26188.mol2 3.4459 9900;9920;11400;9910
BDBM26189 4E49-results_26189.mol2 3.1467 7700;9400
BDBM26190 4E49-results_26190.mol2 1.9970 90;100
BDBM26195 4E49-results_26195.mol2 0.0325 752000
BDBM50031472 4E49-results_50031472.mol2 2.8918 520;540
BDBM50240369 4E49-results_50240369.mol2 2.8556 2980;2940
BDBM50240430 4E49-results_50240430.mol2 2.4625 113500
BDBM50336488 4E49-results_50336488.mol2 4.3587 500
BDBM50336489 4E49-results_50336489.mol2 2.8925 1430
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of RCO from the 4E49 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.