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 3.456710660
BDBM15650 2H7L-results_15650.mol2 3.0424>100000
BDBM15651 2H7L-results_15651.mol2 3.9579890
BDBM15652 2H7L-results_15652.mol2 3.667528020
BDBM15653 2H7L-results_15653.mol2 5.16141350
BDBM15654 2H7L-results_15654.mol2 5.1801>100000
BDBM15656 2H7L-results_15656.mol2 3.239314500
BDBM15660 2H7L-results_15660.mol2 6.7623>75000
BDBM15670 2H7L-results_15670.mol2 4.200037410
BDBM15678 2H7L-results_15678.mol2 3.6766850
*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.
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