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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 9.8010 73
BDBM17286 1ZQ5-results_17286.mol2 11.3366 10
BDBM17287 1ZQ5-results_17287.mol2 12.1832 13
BDBM50267362 1ZQ5-results_50267362.mol2 7.3430 20
BDBM50267365 1ZQ5-results_50267365.mol2 8.3211 72
BDBM50267366 1ZQ5-results_50267366.mol2 7.2029 49
BDBM50267368 1ZQ5-results_50267368.mol2 8.4221 6
BDBM50267369 1ZQ5-results_50267369.mol2 10.1136 3
BDBM50267380 1ZQ5-results_50267380.mol2 8.3274 16
BDBM50267381 1ZQ5-results_50267381.mol2 9.6019 28
BDBM50267383 1ZQ5-results_50267383.mol2 9.0740 107
BDBM50267384 1ZQ5-results_50267384.mol2 5.0994 66
BDBM50267385 1ZQ5-results_50267385.mol2 7.4181 10
*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.