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Computationally docked structures of congeneric ligands similar to BDBM20625. This Compound is an exact match to PDB HET ID DES in crystal structure 1S9P, and this crystal structure was used to guide the docking calculations.
Protein 1S9P
Reference DES, BDBM20625
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM22424 1S9P-results_22424.mol2 5.4010 130
BDBM22425 1S9P-results_22425.mol2 7.9071 1300
BDBM22426 1S9P-results_22426.mol2 5.8791 200
BDBM22428 1S9P-results_22428.mol2 3.6374 160
BDBM22429 1S9P-results_22429.mol2 3.6690 1000
BDBM22434 1S9P-results_22434.mol2 9.6898 250
BDBM22436 1S9P-results_22436.mol2 10.5126 790
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DES from the 1S9P 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.