Computationally docked structures of congeneric ligands similar to BDBM50317400. This Compound is an exact match to PDB HET ID AG4 in crystal structure 3F7U, and this crystal structure was used to guide the docking calculations.
Protein 3F7U
Reference AG4, BDBM50317400
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50317397 3F7U-results_50317397.mol2 7.1660283
BDBM50317398 3F7U-results_50317398.mol2 8.2347>5000
BDBM50317399 3F7U-results_50317399.mol2 8.7154361
BDBM50317400 3F7U-results_50317400.mol2 9.7162246
BDBM50317401 3F7U-results_50317401.mol2 7.5998229
BDBM50317402 3F7U-results_50317402.mol2 9.263864
BDBM50317403 3F7U-results_50317403.mol2 7.575423
BDBM50317404 3F7U-results_50317404.mol2 7.4648126
BDBM50317405 3F7U-results_50317405.mol2 6.535047
BDBM50317406 3F7U-results_50317406.mol2 9.7576118
BDBM50317407 3F7U-results_50317407.mol2 9.218223
BDBM50317408 3F7U-results_50317408.mol2 9.0458139
BDBM50317410 3F7U-results_50317410.mol2 9.190633
BDBM50317411 3F7U-results_50317411.mol2 8.695523
BDBM50317415 3F7U-results_50317415.mol2 9.06042190
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AG4 from the 3F7U 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.
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