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Computationally docked structures of congeneric ligands similar to BDBM50165988. This Compound is an exact match to PDB HET ID BFQ in crystal structure 2F94, and this crystal structure was used to guide the docking calculations.
Protein 2F94
Reference BFQ, BDBM50165988
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12577 2F94-results_12577.mol2 10.3646 480;20;25;1052;479
BDBM25265 2F94-results_25265.mol2 10.3495 4540;8450
BDBM25269 2F94-results_25269.mol2 10.4686 2400;2344
BDBM25285 2F94-results_25285.mol2 11.1391 7800;7762
BDBM25290 2F94-results_25290.mol2 10.4151 490;1
BDBM25298 2F94-results_25298.mol2 8.9783 5900;660;1940;2370;5888
BDBM50097889 2F94-results_50097889.mol2 8.1628 3120;1940
BDBM50098380 2F94-results_50098380.mol2 8.9251 4400;1079;299;4365
BDBM50098383 2F94-results_50098383.mol2 9.8390 4600;388;2427;4571
BDBM50117257 2F94-results_50117257.mol2 10.3003 500;3;490
BDBM50135822 2F94-results_50135822.mol2 11.7817 6500;6457
BDBM50135831 2F94-results_50135831.mol2 10.3866 450;3;447
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BFQ from the 2F94 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.