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 5.90552750
BDBM24125 2FME-results_24125.mol2 7.635212800
BDBM24126 2FME-results_24126.mol2 7.53485440
BDBM24127 2FME-results_24127.mol2 8.3811104;306
BDBM24128 2FME-results_24128.mol2 9.4989306
BDBM24129 2FME-results_24129.mol2 8.3626>25000
BDBM24132 2FME-results_24132.mol2 6.6117>25000
BDBM24135 2FME-results_24135.mol2 7.6198808
BDBM24136 2FME-results_24136.mol2 7.1597317
BDBM24137 2FME-results_24137.mol2 6.2955595
BDBM24142 2FME-results_24142.mol2 6.02644710
BDBM24143 2FME-results_24143.mol2 6.7118344
BDBM24147 2FME-results_24147.mol2 6.6393477
*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.
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