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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 7.1660 283
BDBM50317398 3F7U-results_50317398.mol2 8.2347 >5000
BDBM50317399 3F7U-results_50317399.mol2 8.7154 361
BDBM50317400 3F7U-results_50317400.mol2 9.7162 246
BDBM50317401 3F7U-results_50317401.mol2 7.5998 229
BDBM50317402 3F7U-results_50317402.mol2 9.2638 64
BDBM50317403 3F7U-results_50317403.mol2 7.5754 23
BDBM50317404 3F7U-results_50317404.mol2 7.4648 126
BDBM50317405 3F7U-results_50317405.mol2 6.5350 47
BDBM50317406 3F7U-results_50317406.mol2 9.7576 118
BDBM50317407 3F7U-results_50317407.mol2 9.2182 23
BDBM50317408 3F7U-results_50317408.mol2 9.0458 139
BDBM50317410 3F7U-results_50317410.mol2 9.1906 33
BDBM50317411 3F7U-results_50317411.mol2 8.6955 23
BDBM50317415 3F7U-results_50317415.mol2 9.0604 2190
*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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