Computationally docked structures of congeneric ligands similar to BDBM50155556. This Compound is an exact match to PDB HET ID MAJ in crystal structure 2QOA, and this crystal structure was used to guide the docking calculations.
Protein 2QOA
Reference MAJ, BDBM50155556
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11028 2QOA-results_11028.mol2 5.0155186;19
BDBM11031 2QOA-results_11031.mol2 5.71840.90
BDBM11036 2QOA-results_11036.mol2 6.022310
BDBM11037 2QOA-results_11037.mol2 5.792846
BDBM11038 2QOA-results_11038.mol2 5.68238
BDBM11039 2QOA-results_11039.mol2 6.5724128
BDBM13419 2QOA-results_13419.mol2 4.531992
BDBM50155549 2QOA-results_50155549.mol2 5.64243
BDBM50155556 2QOA-results_50155556.mol2 3.801052
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MAJ from the 2QOA 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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