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 10.3646480;20;25;1052;479
BDBM25265 2F94-results_25265.mol2 10.34954540;8450
BDBM25269 2F94-results_25269.mol2 10.46862400;2344
BDBM25285 2F94-results_25285.mol2 11.13917800;7762
BDBM25290 2F94-results_25290.mol2 10.4151490;1
BDBM25298 2F94-results_25298.mol2 8.97835900;2370;1940;5888
BDBM50097889 2F94-results_50097889.mol2 8.16283120;1940
BDBM50098380 2F94-results_50098380.mol2 8.92514400;1079;299;4365
BDBM50098383 2F94-results_50098383.mol2 9.83904600;388;2427;4571
BDBM50117257 2F94-results_50117257.mol2 10.3003500;3;490
BDBM50135822 2F94-results_50135822.mol2 11.78176500;6457
BDBM50135831 2F94-results_50135831.mol2 10.3866450;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.
Zoom = SHIFT + LEFT MOUSE BUTTON