Computationally docked structures of congeneric ligands similar to BDBM23902. This Compound is an exact match to PDB HET ID 730 in crystal structure 2GV6, and this crystal structure was used to guide the docking calculations.
Protein 2GV6
Reference 730, BDBM23902
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM23877 2GV6-results_23877.mol2 10.803244
BDBM23880 2GV6-results_23880.mol2 10.5195210
BDBM23882 2GV6-results_23882.mol2 9.8271340
BDBM23901 2GV6-results_23901.mol2 7.2647110
BDBM23902 2GV6-results_23902.mol2 8.730546
BDBM23903 2GV6-results_23903.mol2 9.107772
BDBM23904 2GV6-results_23904.mol2 10.044388
BDBM23905 2GV6-results_23905.mol2 9.170089
BDBM23906 2GV6-results_23906.mol2 8.6150160
BDBM23907 2GV6-results_23907.mol2 10.766842
BDBM23908 2GV6-results_23908.mol2 8.3452120
BDBM23909 2GV6-results_23909.mol2 9.425045
BDBM23910 2GV6-results_23910.mol2 10.216538
BDBM23912 2GV6-results_23912.mol2 10.092153
BDBM23913 2GV6-results_23913.mol2 10.15809
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 730 from the 2GV6 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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