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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 11.0899 46
BDBM27920 3F7I-results_27920.mol2 11.4919 38
BDBM27921 3F7I-results_27921.mol2 11.1692 63
BDBM27923 3F7I-results_27923.mol2 10.3572 91
BDBM27924 3F7I-results_27924.mol2 10.4800 1000
BDBM27925 3F7I-results_27925.mol2 11.0058 10000
BDBM27926 3F7I-results_27926.mol2 10.5826 1700
BDBM27927 3F7I-results_27927.mol2 10.4293 100
BDBM27930 3F7I-results_27930.mol2 8.6876 1700
BDBM27931 3F7I-results_27931.mol2 9.3262 260
BDBM27932 3F7I-results_27932.mol2 10.1260 1800
BDBM27934 3F7I-results_27934.mol2 9.1166 440
BDBM27935 3F7I-results_27935.mol2 10.2835 110
BDBM27941 3F7I-results_27941.mol2 11.7004 780
*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.