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Computationally docked structures of congeneric ligands similar to BDBM5594. This Compound is an exact match to PDB HET ID ST8 in crystal structure 1OGU, and this crystal structure was used to guide the docking calculations.
Protein 1OGU
Reference ST8, BDBM5594
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM5566 1OGU-results_5566.mol2 6.0804 2200
BDBM5589 1OGU-results_5589.mol2 8.6446 59000
BDBM5590 1OGU-results_5590.mol2 7.9272 2900
BDBM5591 1OGU-results_5591.mol2 7.2741 500
BDBM5592 1OGU-results_5592.mol2 8.2846 220
BDBM5593 1OGU-results_5593.mol2 8.4257 120
BDBM5594 1OGU-results_5594.mol2 8.3777 34
BDBM5595 1OGU-results_5595.mol2 9.1894 1
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ST8 from the 1OGU 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.