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Computationally docked structures of congeneric ligands similar to BDBM26999. This Compound is an exact match to PDB HET ID OSP in crystal structure 2Q1Q, and this crystal structure was used to guide the docking calculations.
Protein 2Q1Q
Reference OSP, BDBM26999
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10899 2Q1Q-results_10899.mol2 4.3482 119
BDBM16658 2Q1Q-results_16658.mol2 3.4817 49
BDBM26999 2Q1Q-results_26999.mol2 4.5361 9;9000
BDBM50080643 2Q1Q-results_50080643.mol2 3.2067 8
BDBM50080699 2Q1Q-results_50080699.mol2 3.5594 12
BDBM50080700 2Q1Q-results_50080700.mol2 6.1433 8
BDBM50337746 2Q1Q-results_50337746.mol2 6.3855 1207
BDBM50337747 2Q1Q-results_50337747.mol2 6.1911 1165
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of OSP from the 2Q1Q 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.