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Computationally docked structures of congeneric ligands similar to BDBM50263373. This Compound is an exact match to PDB HET ID SU0 in crystal structure 3ML2, and this crystal structure was used to guide the docking calculations.
Protein 3ML2
Reference SU0, BDBM50263373
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16664 3ML2-results_16664.mol2 4.1598 13
BDBM50263373 3ML2-results_50263373.mol2 5.3120 9
BDBM50263418 3ML2-results_50263418.mol2 1.4766 79
BDBM50263419 3ML2-results_50263419.mol2 4.7279 12
BDBM50263939 3ML2-results_50263939.mol2 4.9339 16
BDBM50264007 3ML2-results_50264007.mol2 4.8225 36
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SU0 from the 3ML2 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.