BindingDB logo
myBDB logout
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 5.0509 240;3730
BDBM16656 3MZC-results_16656.mol2 2.6318 75
BDBM54376 3MZC-results_54376.mol2 5.1509 781
BDBM50334343 3MZC-results_50334343.mol2 4.5349 2200
BDBM50334344 3MZC-results_50334344.mol2 4.2949 3725
BDBM50334345 3MZC-results_50334345.mol2 4.2851 65
BDBM50334346 3MZC-results_50334346.mol2 4.5182 2
BDBM50334352 3MZC-results_50334352.mol2 4.8970 226
BDBM50334353 3MZC-results_50334353.mol2 4.4922 1765
BDBM50334354 3MZC-results_50334354.mol2 5.1420 960;96
BDBM50334355 3MZC-results_50334355.mol2 4.8106 1290
BDBM50334356 3MZC-results_50334356.mol2 5.0478 2634
BDBM50334362 3MZC-results_50334362.mol2 4.1581 5005
BDBM50334363 3MZC-results_50334363.mol2 5.6058 2485
BDBM50334365 3MZC-results_50334365.mol2 6.8324 9600
*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