Computationally docked structures of congeneric ligands similar to BDBM27918. This Compound is an exact match to PDB HET ID 419 in crystal structure 3F7H, and this crystal structure was used to guide the docking calculations.
Protein 3F7H
Reference 419, BDBM27918
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM27918 3F7H-results_27918.mol2 10.366182
BDBM27919 3F7H-results_27919.mol2 9.729546
BDBM27920 3F7H-results_27920.mol2 9.509338
BDBM27923 3F7H-results_27923.mol2 10.331291
BDBM27924 3F7H-results_27924.mol2 9.14331000
BDBM27925 3F7H-results_27925.mol2 8.311010000
BDBM27931 3F7H-results_27931.mol2 9.3703260
BDBM27933 3F7H-results_27933.mol2 10.64071500
BDBM27936 3F7H-results_27936.mol2 9.36591100
BDBM27937 3F7H-results_27937.mol2 9.8855740
BDBM27939 3F7H-results_27939.mol2 9.77031900
BDBM27941 3F7H-results_27941.mol2 10.3467780
BDBM27942 3F7H-results_27942.mol2 8.205443
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 419 from the 3F7H 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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