Computationally docked structures of congeneric ligands similar to BDBM50329034. This Compound is an exact match to PDB HET ID S52 in crystal structure 3OQK, and this crystal structure was used to guide the docking calculations.
Protein 3OQK
Reference S52, BDBM50329034
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50329019 3OQK-results_50329019.mol2 13.81373410
BDBM50329021 3OQK-results_50329021.mol2 13.7823707
BDBM50329034 3OQK-results_50329034.mol2 14.1041420
BDBM50329036 3OQK-results_50329036.mol2 12.06959000
BDBM50329037 3OQK-results_50329037.mol2 15.2262680
BDBM50329038 3OQK-results_50329038.mol2 13.530321
BDBM50329040 3OQK-results_50329040.mol2 13.3473773
BDBM50329041 3OQK-results_50329041.mol2 13.285463
BDBM50329042 3OQK-results_50329042.mol2 13.244764
BDBM50329043 3OQK-results_50329043.mol2 12.15255
BDBM50329044 3OQK-results_50329044.mol2 13.549116
BDBM50329049 3OQK-results_50329049.mol2 12.90946460
BDBM50329050 3OQK-results_50329050.mol2 11.44917300
BDBM50329052 3OQK-results_50329052.mol2 12.74071600
BDBM50419723 3OQK-results_50419723.mol2 13.1068537
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of S52 from the 3OQK 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.
Zoom = SHIFT + LEFT MOUSE BUTTON