Computationally docked structures of congeneric ligands similar to BDBM27919. This Compound is an exact match to PDB HET ID G13 in crystal structure 3F7I, and this crystal structure was used to guide the docking calculations.
Protein 3F7I
Reference G13, BDBM27919
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM27919 3F7I-results_27919.mol2 11.089946
BDBM27920 3F7I-results_27920.mol2 11.491938
BDBM27921 3F7I-results_27921.mol2 11.169263
BDBM27923 3F7I-results_27923.mol2 10.357291
BDBM27924 3F7I-results_27924.mol2 10.48001000
BDBM27925 3F7I-results_27925.mol2 11.005810000
BDBM27926 3F7I-results_27926.mol2 10.58261700
BDBM27927 3F7I-results_27927.mol2 10.4293100
BDBM27930 3F7I-results_27930.mol2 8.68761700
BDBM27931 3F7I-results_27931.mol2 9.3262260
BDBM27932 3F7I-results_27932.mol2 10.12601800
BDBM27934 3F7I-results_27934.mol2 9.1166440
BDBM27935 3F7I-results_27935.mol2 10.2835110
BDBM27941 3F7I-results_27941.mol2 11.7004780
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of G13 from the 3F7I 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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