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Computationally docked structures of congeneric ligands similar to BDBM50317402. This Compound is an exact match to PDB HET ID AG5 in crystal structure 3F7B, and this crystal structure was used to guide the docking calculations.
Protein 3F7B
Reference AG5, BDBM50317402
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50317397 3F7B-results_50317397.mol2 6.4688 283
BDBM50317398 3F7B-results_50317398.mol2 8.5760 >5000
BDBM50317399 3F7B-results_50317399.mol2 8.2498 361
BDBM50317400 3F7B-results_50317400.mol2 8.5183 246
BDBM50317401 3F7B-results_50317401.mol2 6.6568 229
BDBM50317402 3F7B-results_50317402.mol2 8.9833 64
BDBM50317403 3F7B-results_50317403.mol2 7.8814 23
BDBM50317404 3F7B-results_50317404.mol2 5.7924 126
BDBM50317405 3F7B-results_50317405.mol2 5.5707 47
BDBM50317406 3F7B-results_50317406.mol2 9.8105 118
BDBM50317407 3F7B-results_50317407.mol2 8.9504 23
BDBM50317408 3F7B-results_50317408.mol2 8.8210 139
BDBM50317410 3F7B-results_50317410.mol2 7.8924 33
BDBM50317411 3F7B-results_50317411.mol2 6.4438 23
BDBM50317414 3F7B-results_50317414.mol2 6.5870 2660
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AG5 from the 3F7B 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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