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Computationally docked structures of congeneric ligands similar to BDBM26194. This Compound is an exact match to PDB HET ID PHB in crystal structure 4E3G, and this crystal structure was used to guide the docking calculations.
Protein 4E3G
Reference PHB, BDBM26194
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM23435 4E3G-results_23435.mol2 4.8281 8030
BDBM26193 4E3G-results_26193.mol2 3.4052 740000;7120680000
BDBM26194 4E3G-results_26194.mol2 3.9829 10600;675000;870
BDBM50085536 4E3G-results_50085536.mol2 3.2312 758000;2250
BDBM50100861 4E3G-results_50100861.mol2 3.8418 470
BDBM50187132 4E3G-results_50187132.mol2 4.3543 695000;3190
BDBM50275341 4E3G-results_50275341.mol2 3.1984 105700004700000
BDBM50336490 4E3G-results_50336490.mol2 3.2418 510
BDBM50336492 4E3G-results_50336492.mol2 4.0348 1020
BDBM50340074 4E3G-results_50340074.mol2 4.0901 7280
BDBM50340087 4E3G-results_50340087.mol2 4.7534 3530
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PHB from the 4E3G 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.