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Computationally docked structures of congeneric ligands similar to BDBM15669. This Compound is an exact match to PDB HET ID 744 in crystal structure 2H7N, and this crystal structure was used to guide the docking calculations.
Protein 2H7N
Reference 744, BDBM15669
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM15653 2H7N-results_15653.mol2 5.5215 1350
BDBM15654 2H7N-results_15654.mol2 4.5077 >100000
BDBM15671 2H7N-results_15671.mol2 6.0785 >100000
BDBM15672 2H7N-results_15672.mol2 4.4509 10050
BDBM15677 2H7N-results_15677.mol2 3.1759 390
BDBM15682 2H7N-results_15682.mol2 4.9681 14830
BDBM15695 2H7N-results_15695.mol2 2.5846 3940
BDBM15698 2H7N-results_15698.mol2 3.2066 >100000
BDBM15701 2H7N-results_15701.mol2 2.7319 >100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 744 from the 2H7N 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.