BindingDB logo
myBDB logout
Computationally docked structures of congeneric ligands similar to BDBM24127. This Compound is an exact match to PDB HET ID 3QC in crystal structure 2FME, and this crystal structure was used to guide the docking calculations.
Protein 2FME
Reference 3QC, BDBM24127
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24121 2FME-results_24121.mol2 6.6293 >25000
BDBM24122 2FME-results_24122.mol2 5.3179 >25000
BDBM24123 2FME-results_24123.mol2 5.9055 2750
BDBM24125 2FME-results_24125.mol2 7.6352 12800
BDBM24126 2FME-results_24126.mol2 7.5348 5440
BDBM24127 2FME-results_24127.mol2 8.3811 104;306
BDBM24128 2FME-results_24128.mol2 9.4989 306
BDBM24129 2FME-results_24129.mol2 8.3626 >25000
BDBM24132 2FME-results_24132.mol2 6.6117 >25000
BDBM24135 2FME-results_24135.mol2 7.6198 808
BDBM24136 2FME-results_24136.mol2 7.1597 317
BDBM24137 2FME-results_24137.mol2 6.2955 595
BDBM24142 2FME-results_24142.mol2 6.0264 4710
BDBM24143 2FME-results_24143.mol2 6.7118 344
BDBM24147 2FME-results_24147.mol2 6.6393 477
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 3QC from the 2FME 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