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Computationally docked structures of congeneric ligands similar to BDBM50329763. This Compound is an exact match to PDB HET ID J43 in crystal structure 3MHO, and this crystal structure was used to guide the docking calculations.
Protein 3MHO
Reference J43, BDBM50329763
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10873 3MHO-results_10873.mol2 3.1008 33;30;91;33000;12;8336811880
BDBM50329759 3MHO-results_50329759.mol2 3.1080 90;170
BDBM50329760 3MHO-results_50329760.mol2 3.7788 70;220
BDBM50329761 3MHO-results_50329761.mol2 3.7077 170
BDBM50329762 3MHO-results_50329762.mol2 3.8614 420
BDBM50329763 3MHO-results_50329763.mol2 3.2960 170;320
BDBM50329764 3MHO-results_50329764.mol2 3.4018 24;43
BDBM50329765 3MHO-results_50329765.mol2 1.4970 110;350
BDBM50329766 3MHO-results_50329766.mol2 5.5543 170
BDBM50329769 3MHO-results_50329769.mol2 6.0998 100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of J43 from the 3MHO 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.