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Computationally docked structures of congeneric ligands similar to BDBM50329764. This Compound is an exact match to PDB HET ID JDR in crystal structure 3M5E, and this crystal structure was used to guide the docking calculations.
Protein 3M5E
Reference JDR, BDBM50329764
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50329760 3M5E-results_50329760.mol2 6.8068 70;220
BDBM50329761 3M5E-results_50329761.mol2 6.7191 170
BDBM50329762 3M5E-results_50329762.mol2 5.2453 420
BDBM50329763 3M5E-results_50329763.mol2 6.4776 170;320
BDBM50329764 3M5E-results_50329764.mol2 7.1682 24;43
BDBM50329765 3M5E-results_50329765.mol2 5.6022 110;350
BDBM50329767 3M5E-results_50329767.mol2 6.9136 100
BDBM50329768 3M5E-results_50329768.mol2 7.4025 16
BDBM50329769 3M5E-results_50329769.mol2 5.6758 100000
BDBM50329770 3M5E-results_50329770.mol2 6.3070 50;56
BDBM50329772 3M5E-results_50329772.mol2 7.4052 200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of JDR from the 3M5E 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.