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Computationally docked structures of congeneric ligands similar to BDBM50232232. This Compound is an exact match to PDB HET ID 61E in crystal structure 3BIZ, and this crystal structure was used to guide the docking calculations.
Protein 3BIZ
Reference 61E, BDBM50232232
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50192367 3BIZ-results_50192367.mol2 11.0108 50
BDBM50192387 3BIZ-results_50192387.mol2 11.2452 53
BDBM50232227 3BIZ-results_50232227.mol2 14.3973 15
BDBM50232230 3BIZ-results_50232230.mol2 13.5188 57
BDBM50232232 3BIZ-results_50232232.mol2 12.7692 58
BDBM50279518 3BIZ-results_50279518.mol2 11.7732 36
BDBM50279689 3BIZ-results_50279689.mol2 12.2978 75
BDBM50279709 3BIZ-results_50279709.mol2 12.8963 24
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 61E from the 3BIZ 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.