Computationally docked structures of congeneric ligands similar to BDBM50334352. This Compound is an exact match to PDB HET ID S6I in crystal structure 3MZC, and this crystal structure was used to guide the docking calculations.
Protein 3MZC
Reference S6I, BDBM50334352
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16654 3MZC-results_16654.mol2 5.0509240;3730
BDBM16656 3MZC-results_16656.mol2 2.631875
BDBM54376 3MZC-results_54376.mol2 5.1509781
BDBM50334343 3MZC-results_50334343.mol2 4.53492200
BDBM50334344 3MZC-results_50334344.mol2 4.29493725
BDBM50334345 3MZC-results_50334345.mol2 4.285165
BDBM50334346 3MZC-results_50334346.mol2 4.51822
BDBM50334352 3MZC-results_50334352.mol2 4.8970226
BDBM50334353 3MZC-results_50334353.mol2 4.49221765
BDBM50334354 3MZC-results_50334354.mol2 5.1420960;96
BDBM50334355 3MZC-results_50334355.mol2 4.81061290
BDBM50334356 3MZC-results_50334356.mol2 5.04782634
BDBM50334362 3MZC-results_50334362.mol2 4.15815005
BDBM50334363 3MZC-results_50334363.mol2 5.60582485
BDBM50334365 3MZC-results_50334365.mol2 6.83249600
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of S6I from the 3MZC 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