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Computationally docked structures of congeneric ligands similar to BDBM12414. This Compound is an exact match to PDB HET ID FB2 in crystal structure 2WEJ, and this crystal structure was used to guide the docking calculations.
Protein 2WEJ
Reference FB2, BDBM12414
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10855 2WEJ-results_10855.mol2 4.1120 295;295000;33900022640
BDBM10857 2WEJ-results_10857.mol2 3.4198 240;240000;300;300000;3333496;101005550
BDBM10859 2WEJ-results_10859.mol2 3.5051 320;320000292900;331700
BDBM11372 2WEJ-results_11372.mol2 4.6908 26
BDBM11374 2WEJ-results_11374.mol2 4.7862 21
BDBM12414 2WEJ-results_12414.mol2 3.4227 305660;1149700;1135300;1790
BDBM50155502 2WEJ-results_50155502.mol2 3.9235 3600
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FB2 from the 2WEJ 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.