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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 5.0155 186;19
BDBM11031 2QOA-results_11031.mol2 5.7184 0.90
BDBM11036 2QOA-results_11036.mol2 6.0223 10
BDBM11037 2QOA-results_11037.mol2 5.7928 46
BDBM11038 2QOA-results_11038.mol2 5.6823 8
BDBM11039 2QOA-results_11039.mol2 6.5724 128
BDBM13419 2QOA-results_13419.mol2 4.5319 92
BDBM50155549 2QOA-results_50155549.mol2 5.6424 3
BDBM50155556 2QOA-results_50155556.mol2 3.8010 52
*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.