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Computationally docked structures of congeneric ligands similar to BDBM15651. This Compound is an exact match to PDB HET ID 665 in crystal structure 2H7L, and this crystal structure was used to guide the docking calculations.
Protein 2H7L
Reference 665, BDBM15651
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM15647 2H7L-results_15647.mol2 3.4567 10660
BDBM15650 2H7L-results_15650.mol2 3.0424 >100000
BDBM15651 2H7L-results_15651.mol2 3.9579 890
BDBM15652 2H7L-results_15652.mol2 3.6675 28020
BDBM15653 2H7L-results_15653.mol2 5.1614 1350
BDBM15654 2H7L-results_15654.mol2 5.1801 >100000
BDBM15656 2H7L-results_15656.mol2 3.2393 14500
BDBM15660 2H7L-results_15660.mol2 6.7623 >75000
BDBM15670 2H7L-results_15670.mol2 4.2000 37410
BDBM15678 2H7L-results_15678.mol2 3.6766 850
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 665 from the 2H7L 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.