Computationally docked structures of congeneric ligands similar to BDBM17285. This Compound is an exact match to PDB HET ID E04 in crystal structure 1ZQ5, and this crystal structure was used to guide the docking calculations.
Protein 1ZQ5
Reference E04, BDBM17285
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17285 1ZQ5-results_17285.mol2 9.801073
BDBM17286 1ZQ5-results_17286.mol2 11.336610
BDBM17287 1ZQ5-results_17287.mol2 12.183213
BDBM50267362 1ZQ5-results_50267362.mol2 7.343020
BDBM50267365 1ZQ5-results_50267365.mol2 8.321172
BDBM50267366 1ZQ5-results_50267366.mol2 7.202949
BDBM50267368 1ZQ5-results_50267368.mol2 8.42216
BDBM50267369 1ZQ5-results_50267369.mol2 10.11363
BDBM50267380 1ZQ5-results_50267380.mol2 8.327416
BDBM50267381 1ZQ5-results_50267381.mol2 9.601928
BDBM50267383 1ZQ5-results_50267383.mol2 9.0740107
BDBM50267384 1ZQ5-results_50267384.mol2 5.099466
BDBM50267385 1ZQ5-results_50267385.mol2 7.418110
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E04 from the 1ZQ5 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.
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